6-[4-(aminomethyl)phenyl]-N,N-dipropylhexan-1-amine;5-methylfuran-2-carbaldehyde

C25H40N2O2 — CID 123783176

IUPAC6-[4-(aminomethyl)phenyl]-N,N-dipropylhexan-1-amine;5-methylfuran-2-carbaldehyde
SMILESCCCN(CCC)CCCCCCc1ccc(CN)cc1.Cc1ccc(C=O)o1
InChIInChI=1S/C19H34N2.C6H6O2/c1-3-14-21(15-4-2)16-8-6-5-7-9-18-10-12-19(17-20)13-11-18;1-5-2-3-6(4-7)8-5/h10-13H,3-9,14-17,20H2,1-2H3;2-4H,1H3
InChIKeyZKVIXIUBMZDYQJ-UHFFFAOYSA-N
MW400.61 g/mol
LogP5.77
Rot. Bonds13

About 6-[4-(aminomethyl)phenyl]-N,N-dipropylhexan-1-amine;5-methylfuran-2-carbaldehyde

6-[4-(aminomethyl)phenyl]-N,N-dipropylhexan-1-amine;5-methylfuran-2-carbaldehyde (PubChem CID 123783176) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 6-[4-(aminomethyl)phenyl]-N,N-dipropylhexan-1-amine;5-methylfuran-2-carbaldehyde.

Molecular Properties

Compound Name6-[4-(aminomethyl)phenyl]-N,N-dipropylhexan-1-amine;5-methylfuran-2-carbaldehyde
PubChem CID123783176
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC Name6-[4-(aminomethyl)phenyl]-N,N-dipropylhexan-1-amine;5-methylfuran-2-carbaldehyde
SMILESCCCN(CCC)CCCCCCc1ccc(CN)cc1.Cc1ccc(C=O)o1
InChIInChI=1S/C19H34N2.C6H6O2/c1-3-14-21(15-4-2)16-8-6-5-7-9-18-10-12-19(17-20)13-11-18;1-5-2-3-6(4-7)8-5/h10-13H,3-9,14-17,20H2,1-2H3;2-4H,1H3
InChIKeyZKVIXIUBMZDYQJ-UHFFFAOYSA-N
XLogP5.77
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[ethyl(propyl)amino]butyl]benzaldehyde
CID 142783933
15-phenyl-N,N-dipropylpentadecan-1-amine;hydrate
CID 173447970
chloromethane;5-methylfuran-2-carbaldehyde
CID 144843774
4-[6-(dipropylamino)hexyl]-N,N-diethylbenzamide
CID 58300403
1-butyl-4-methylbenzene;N,N-dipropylbutan-1-amine;ethane
CID 156867707
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine
CID 12760487
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-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
CID 150614659
N,N-dihexyl-12-phenyldodecan-1-amine
CID 158185325
N-octyl-N-(5-phenylpentyl)octan-1-amine
CID 175488392
tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate
CID 66941409
methyl 3-[[4-(aminomethyl)phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate
CID 59850572

Frequently Asked Questions

What is the IUPAC name of 6-[4-(aminomethyl)phenyl]-N,N-dipropylhexan-1-amine;5-methylfuran-2-carbaldehyde?
The IUPAC name of 6-[4-(aminomethyl)phenyl]-N,N-dipropylhexan-1-amine;5-methylfuran-2-carbaldehyde (CID 123783176) is 6-[4-(aminomethyl)phenyl]-N,N-dipropylhexan-1-amine;5-methylfuran-2-carbaldehyde.
What is the SMILES notation for 6-[4-(aminomethyl)phenyl]-N,N-dipropylhexan-1-amine;5-methylfuran-2-carbaldehyde?
The canonical SMILES for 6-[4-(aminomethyl)phenyl]-N,N-dipropylhexan-1-amine;5-methylfuran-2-carbaldehyde is CCCN(CCC)CCCCCCc1ccc(CN)cc1.Cc1ccc(C=O)o1.
What is the InChIKey of 6-[4-(aminomethyl)phenyl]-N,N-dipropylhexan-1-amine;5-methylfuran-2-carbaldehyde?
The InChIKey is ZKVIXIUBMZDYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2.C6H6O2/c1-3-14-21(15-4-2)16-8-6-5-7-9-18-10-12-19(17-20)13-11-18;1-5-2-3-6(4-7)8-5/h10-13H,3-9,14-17,20H2,1-2H3;2-4H,1H3.
What are the key properties of 6-[4-(aminomethyl)phenyl]-N,N-dipropylhexan-1-amine;5-methylfuran-2-carbaldehyde?
6-[4-(aminomethyl)phenyl]-N,N-dipropylhexan-1-amine;5-methylfuran-2-carbaldehyde has a molecular weight of 400.61 g/mol, XLogP of 5.77, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(aminomethyl)phenyl]-N,N-dipropylhexan-1-amine;5-methylfuran-2-carbaldehyde is sourced from PubChem (CID 123783176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).