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

C52H74F6N6O — CID 161367322

IUPACN-[[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
SMILESCCCN(CCC)CCCCNCc1ccc(C/N=C/c2ccc(C(F)(F)F)cc2)cc1.CCCN(CCC)CCCCNCc1ccc(CN)cc1.O=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H36F3N3.C18H33N3.C8H5F3O/c1-3-16-32(17-4-2)18-6-5-15-30-19-22-7-9-23(10-8-22)20-31-21-24-11-13-25(14-12-24)26(27,28)29;1-3-12-21(13-4-2)14-6-5-11-20-16-18-9-7-17(15-19)8-10-18;9-8(10,11)7-3-1-6(5-12)2-4-7/h7-14,21,30H,3-6,15-20H2,1-2H3;7-10,20H,3-6,11-16,19H2,1-2H3;1-5H/b31-21+;;
InChIKeyVPZGOYFKQSUMSD-ISTFXRQPSA-N
MW913.19 g/mol
LogP11.97
Rot. Bonds27

About 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

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 (PubChem CID 161367322) has the molecular formula C52H74F6N6O and a molecular weight of 913.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID161367322
Molecular FormulaC52H74F6N6O
Molecular Weight913.19 g/mol
Exact Mass912.58
IUPAC NameN-[[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
SMILESCCCN(CCC)CCCCNCc1ccc(C/N=C/c2ccc(C(F)(F)F)cc2)cc1.CCCN(CCC)CCCCNCc1ccc(CN)cc1.O=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H36F3N3.C18H33N3.C8H5F3O/c1-3-16-32(17-4-2)18-6-5-15-30-19-22-7-9-23(10-8-22)20-31-21-24-11-13-25(14-12-24)26(27,28)29;1-3-12-21(13-4-2)14-6-5-11-20-16-18-9-7-17(15-19)8-10-18;9-8(10,11)7-3-1-6(5-12)2-4-7/h7-14,21,30H,3-6,15-20H2,1-2H3;7-10,20H,3-6,11-16,19H2,1-2H3;1-5H/b31-21+;;
InChIKeyVPZGOYFKQSUMSD-ISTFXRQPSA-N
XLogP11.97
TPSA85.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.19
LogP ≤ 511.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethane;N'-ethyl-N-[[4-[(methylideneamino)methyl]phenyl]methyl]-N'-propylbutane-1,4-diamine
CID 143415663
N-[[4-(trifluoromethyl)phenyl]methyl]nonan-1-amine
CID 60669224
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
4-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 106844754
CID 159728301
CID 159728301
1-ethyl-4-(trifluoromethyl)benzene;4-(trifluoromethyl)benzaldehyde;(NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 172950776
N,N-diethyl-3-[[4-(trifluoromethyl)phenyl]methylamino]propanamide
CID 60925934
4-[4-[ethyl(propyl)amino]butyl]benzaldehyde
CID 142783933
5-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]hexan-1-amine
CID 115325146
1-[[3-[[4-(diethylamino)butylamino]methyl]phenyl]methylideneamino]propan-2-ol
CID 122489015
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 115572429
N-[2-(dibutylamino)ethyl]-4-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N',N'-dibutyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 158733511

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CCC)CCCCNCc1ccc(C/N=C/c2ccc(C(F)(F)F)cc2)cc1.CCCN(CCC)CCCCNCc1ccc(CN)cc1.O=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is VPZGOYFKQSUMSD-ISTFXRQPSA-N. The full InChI is InChI=1S/C26H36F3N3.C18H33N3.C8H5F3O/c1-3-16-32(17-4-2)18-6-5-15-30-19-22-7-9-23(10-8-22)20-31-21-24-11-13-25(14-12-24)26(27,28)29;1-3-12-21(13-4-2)14-6-5-11-20-16-18-9-7-17(15-19)8-10-18;9-8(10,11)7-3-1-6(5-12)2-4-7/h7-14,21,30H,3-6,15-20H2,1-2H3;7-10,20H,3-6,11-16,19H2,1-2H3;1-5H/b31-21+;;.
What are the key properties of 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?
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 has a molecular weight of 913.19 g/mol, XLogP of 11.97, 27 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161367322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).