[4-[[bis[(3-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;propanoic acid

C27H40N2O2 — CID 142934541

IUPAC[4-[[bis[(3-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;propanoic acid
SMILESCCC(=O)O.Cc1cccc(CN(Cc2cccc(C)c2)CC2CCC(CN)CC2)c1
InChIInChI=1S/C24H34N2.C3H6O2/c1-19-5-3-7-23(13-19)17-26(18-24-8-4-6-20(2)14-24)16-22-11-9-21(15-25)10-12-22;1-2-3(4)5/h3-8,13-14,21-22H,9-12,15-18,25H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyJKYMWNHLQPDLBZ-UHFFFAOYSA-N
MW424.63 g/mol
LogP5.55
Rot. Bonds8

About [4-[[bis[(3-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;propanoic acid

[4-[[bis[(3-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;propanoic acid (PubChem CID 142934541) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is [4-[[bis[(3-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;propanoic acid.

Molecular Properties

Compound Name[4-[[bis[(3-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;propanoic acid
PubChem CID142934541
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Name[4-[[bis[(3-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;propanoic acid
SMILESCCC(=O)O.Cc1cccc(CN(Cc2cccc(C)c2)CC2CCC(CN)CC2)c1
InChIInChI=1S/C24H34N2.C3H6O2/c1-19-5-3-7-23(13-19)17-26(18-24-8-4-6-20(2)14-24)16-22-11-9-21(15-25)10-12-22;1-2-3(4)5/h3-8,13-14,21-22H,9-12,15-18,25H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyJKYMWNHLQPDLBZ-UHFFFAOYSA-N
XLogP5.55
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [4-[[bis[(3-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;propanoic acid with MolForge

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Related Compounds

N'-(cyclohexylmethyl)-N,N-diethyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 70827164
3-[3-[[cyclopropylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76996477
[4-[[bis[(3,4-dichlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;ethanol
CID 142934441
[4-[[benzyl-[(3,4-dichlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine
CID 142934507
[4-[[(3-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine
CID 142934612
[4-[[cyclohexylmethyl-[(4-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine
CID 142934414
1-(aminomethyl)-N-cyclopropyl-N-[(3-methylphenyl)methyl]cyclopropane-1-carboxamide
CID 115452811
2-[cyclopropylmethyl-[(3-propoxyphenyl)methyl]amino]acetic acid
CID 65054742
2-[cyclopropylmethyl-[(4-methylphenyl)methyl]amino]acetic acid
CID 43656550
[4-[[(3-bromophenyl)methyl-[(4-nitrophenyl)methyl]amino]methyl]cyclohexyl]methanamine
CID 23739965
[4-[[(3,4-dibromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]cyclohexyl]methanamine
CID 10459391
3-amino-N-ethyl-N-[(3-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 66010420

Frequently Asked Questions

What is the IUPAC name of [4-[[bis[(3-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;propanoic acid?
The IUPAC name of [4-[[bis[(3-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;propanoic acid (CID 142934541) is [4-[[bis[(3-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;propanoic acid.
What is the SMILES notation for [4-[[bis[(3-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;propanoic acid?
The canonical SMILES for [4-[[bis[(3-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;propanoic acid is CCC(=O)O.Cc1cccc(CN(Cc2cccc(C)c2)CC2CCC(CN)CC2)c1.
What is the InChIKey of [4-[[bis[(3-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;propanoic acid?
The InChIKey is JKYMWNHLQPDLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2.C3H6O2/c1-19-5-3-7-23(13-19)17-26(18-24-8-4-6-20(2)14-24)16-22-11-9-21(15-25)10-12-22;1-2-3(4)5/h3-8,13-14,21-22H,9-12,15-18,25H2,1-2H3;2H2,1H3,(H,4,5).
What are the key properties of [4-[[bis[(3-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;propanoic acid?
[4-[[bis[(3-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;propanoic acid has a molecular weight of 424.63 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[bis[(3-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;propanoic acid is sourced from PubChem (CID 142934541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).