1-bromohexane;N'-hexyl-N'-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N,N-dipropylbutane-1,4-diamine;N-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine

C60H99BrN6O2 — CID 160619595

IUPAC1-bromohexane;N'-hexyl-N'-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N,N-dipropylbutane-1,4-diamine;N-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine
SMILESCCCCCCBr.CCCCCCN(CCCCN(CCC)CCC)Cc1ccc(C/N=C/c2ccc(C)o2)cc1.CCCN(CCC)CCCCNCc1ccc(C/N=C/c2ccc(C)o2)cc1
InChIInChI=1S/C30H49N3O.C24H37N3O.C6H13Br/c1-5-8-9-10-22-33(23-12-11-21-32(19-6-2)20-7-3)26-29-16-14-28(15-17-29)24-31-25-30-18-13-27(4)34-30;1-4-15-27(16-5-2)17-7-6-14-25-18-22-9-11-23(12-10-22)19-26-20-24-13-8-21(3)28-24;1-2-3-4-5-6-7/h13-18,25H,5-12,19-24,26H2,1-4H3;8-13,20,25H,4-7,14-19H2,1-3H3;2-6H2,1H3/b31-25+;26-20+;
InChIKeyRGNLMOFTLAOKMI-YDSPLBMHSA-N
MW1016.40 g/mol
LogP15.65
Rot. Bonds37

About 1-bromohexane;N'-hexyl-N'-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N,N-dipropylbutane-1,4-diamine;N-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine

1-bromohexane;N'-hexyl-N'-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N,N-dipropylbutane-1,4-diamine;N-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine (PubChem CID 160619595) has the molecular formula C60H99BrN6O2 and a molecular weight of 1016.40 g/mol. Its IUPAC name is 1-bromohexane;N'-hexyl-N'-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N,N-dipropylbutane-1,4-diamine;N-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine.

Molecular Properties

Compound Name1-bromohexane;N'-hexyl-N'-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N,N-dipropylbutane-1,4-diamine;N-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine
PubChem CID160619595
Molecular FormulaC60H99BrN6O2
Molecular Weight1016.40 g/mol
Exact Mass1014.70
IUPAC Name1-bromohexane;N'-hexyl-N'-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N,N-dipropylbutane-1,4-diamine;N-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine
SMILESCCCCCCBr.CCCCCCN(CCCCN(CCC)CCC)Cc1ccc(C/N=C/c2ccc(C)o2)cc1.CCCN(CCC)CCCCNCc1ccc(C/N=C/c2ccc(C)o2)cc1
InChIInChI=1S/C30H49N3O.C24H37N3O.C6H13Br/c1-5-8-9-10-22-33(23-12-11-21-32(19-6-2)20-7-3)26-29-16-14-28(15-17-29)24-31-25-30-18-13-27(4)34-30;1-4-15-27(16-5-2)17-7-6-14-25-18-22-9-11-23(12-10-22)19-26-20-24-13-8-21(3)28-24;1-2-3-4-5-6-7/h13-18,25H,5-12,19-24,26H2,1-4H3;8-13,20,25H,4-7,14-19H2,1-3H3;2-6H2,1H3/b31-25+;26-20+;
InChIKeyRGNLMOFTLAOKMI-YDSPLBMHSA-N
XLogP15.65
TPSA72.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.40
LogP ≤ 515.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-bromohexane;N'-hexyl-N'-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N,N-dipropylbutane-1,4-diamine;N-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine with MolForge

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Related Compounds

N'-hexyl-N'-[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]-N-propylbutane-1,4-diamine
CID 143415741
N-[[4-(aminomethyl)phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine;N',N'-dipropyl-N-[[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]methyl]butane-1,4-diamine;4-(trifluoromethyl)benzaldehyde
CID 161367322
ethane;N'-ethyl-N-[[4-[(methylideneamino)methyl]phenyl]methyl]-N'-propylbutane-1,4-diamine
CID 143415663
N-benzyl-N-(4-bromobutyl)octadecan-1-amine
CID 173422104
6-[4-(aminomethyl)phenyl]-N,N-dipropylhexan-1-amine;5-methylfuran-2-carbaldehyde
CID 123783176
4-[[hexyl(propyl)amino]methyl]aniline
CID 43383965
N-benzyl-N-propylhexan-1-amine
CID 123983090
N-[(4-bromophenyl)methyl]-N-undecylundecan-1-amine
CID 6426449
N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride
CID 17331169
N,N-dimethyl-4-[(pentylamino)methyl]aniline;hydrochloride
CID 17290940
N,N-dioctyloctan-1-amine;N-octyloctan-1-amine
CID 87111202
4-[(nonadecylamino)methyl]phenol
CID 70039599

Frequently Asked Questions

What is the IUPAC name of 1-bromohexane;N'-hexyl-N'-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N,N-dipropylbutane-1,4-diamine;N-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine?
The IUPAC name of 1-bromohexane;N'-hexyl-N'-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N,N-dipropylbutane-1,4-diamine;N-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine (CID 160619595) is 1-bromohexane;N'-hexyl-N'-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N,N-dipropylbutane-1,4-diamine;N-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine.
What is the SMILES notation for 1-bromohexane;N'-hexyl-N'-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N,N-dipropylbutane-1,4-diamine;N-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine?
The canonical SMILES for 1-bromohexane;N'-hexyl-N'-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N,N-dipropylbutane-1,4-diamine;N-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine is CCCCCCBr.CCCCCCN(CCCCN(CCC)CCC)Cc1ccc(C/N=C/c2ccc(C)o2)cc1.CCCN(CCC)CCCCNCc1ccc(C/N=C/c2ccc(C)o2)cc1.
What is the InChIKey of 1-bromohexane;N'-hexyl-N'-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N,N-dipropylbutane-1,4-diamine;N-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine?
The InChIKey is RGNLMOFTLAOKMI-YDSPLBMHSA-N. The full InChI is InChI=1S/C30H49N3O.C24H37N3O.C6H13Br/c1-5-8-9-10-22-33(23-12-11-21-32(19-6-2)20-7-3)26-29-16-14-28(15-17-29)24-31-25-30-18-13-27(4)34-30;1-4-15-27(16-5-2)17-7-6-14-25-18-22-9-11-23(12-10-22)19-26-20-24-13-8-21(3)28-24;1-2-3-4-5-6-7/h13-18,25H,5-12,19-24,26H2,1-4H3;8-13,20,25H,4-7,14-19H2,1-3H3;2-6H2,1H3/b31-25+;26-20+;.
What are the key properties of 1-bromohexane;N'-hexyl-N'-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N,N-dipropylbutane-1,4-diamine;N-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine?
1-bromohexane;N'-hexyl-N'-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N,N-dipropylbutane-1,4-diamine;N-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine has a molecular weight of 1016.40 g/mol, XLogP of 15.65, 37 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromohexane;N'-hexyl-N'-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N,N-dipropylbutane-1,4-diamine;N-[[4-[[(5-methylfuran-2-yl)methylideneamino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine is sourced from PubChem (CID 160619595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).