N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-amine

C33H47N3 — CID 142579399

IUPACN-[[4-(aminomethyl)cyclohexyl]methyl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-amine
SMILESCc1cccc(C(CCNCC2CCC(CN)CC2)c2cn(CC3CCCCC3)c3ccccc23)c1
InChIInChI=1S/C33H47N3/c1-25-8-7-11-29(20-25)30(18-19-35-22-27-16-14-26(21-34)15-17-27)32-24-36(23-28-9-3-2-4-10-28)33-13-6-5-12-31(32)33/h5-8,11-13,20,24,26-28,30,35H,2-4,9-10,14-19,21-23,34H2,1H3
InChIKeyRQHUXRMDLKMWRC-UHFFFAOYSA-N
MW485.76 g/mol
LogP7.41
Rot. Bonds10

About N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-amine

N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-amine (PubChem CID 142579399) has the molecular formula C33H47N3 and a molecular weight of 485.76 g/mol. Its IUPAC name is N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-amine.

Molecular Properties

Compound NameN-[[4-(aminomethyl)cyclohexyl]methyl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-amine
PubChem CID142579399
Molecular FormulaC33H47N3
Molecular Weight485.76 g/mol
Exact Mass485.38
IUPAC NameN-[[4-(aminomethyl)cyclohexyl]methyl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-amine
SMILESCc1cccc(C(CCNCC2CCC(CN)CC2)c2cn(CC3CCCCC3)c3ccccc23)c1
InChIInChI=1S/C33H47N3/c1-25-8-7-11-29(20-25)30(18-19-35-22-27-16-14-26(21-34)15-17-27)32-24-36(23-28-9-3-2-4-10-28)33-13-6-5-12-31(32)33/h5-8,11-13,20,24,26-28,30,35H,2-4,9-10,14-19,21-23,34H2,1H3
InChIKeyRQHUXRMDLKMWRC-UHFFFAOYSA-N
XLogP7.41
TPSA42.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.76
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-(cyclopentylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexanamine
CID 142579745
1-[3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]piperidin-4-amine;methane
CID 160945637
1-(cyclohexylmethyl)-3-[1-(3-methylphenyl)-4-piperidin-4-ylbutyl]indole
CID 158088466
5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride
CID 158883705
3-[1-(cyclohexylmethyl)indol-3-yl]-N-[4-[2-(hydroxyamino)-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)propanamide
CID 142579603
1-[4-(2-aminoethyl)piperidin-1-yl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-one
CID 142579700
N-[3-[1-(cyclohexylmethyl)-5-(2-methoxyphenyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexanamine
CID 142579624
3-N-[3-(1-cyclohexylindol-3-yl)-3-(3-methylphenyl)propyl]propane-1,2,3-triamine
CID 142579326
3-[1-(cyclopentylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide
CID 142579389
4-N-[3-[1-(cyclohexylmethyl)-5-nitroindol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine
CID 166691521
N'-[3-[1-(cyclohexylmethyl)indol-3-yl]-3-pyridin-3-ylpropyl]propane-1,3-diamine;hydrochloride
CID 162459905
4-[[3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanoyl]amino]-N-hydroxycyclohexane-1-carboxamide;hydrochloride
CID 166691488

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-amine?
The IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-amine (CID 142579399) is N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-amine.
What is the SMILES notation for N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-amine?
The canonical SMILES for N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-amine is Cc1cccc(C(CCNCC2CCC(CN)CC2)c2cn(CC3CCCCC3)c3ccccc23)c1.
What is the InChIKey of N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-amine?
The InChIKey is RQHUXRMDLKMWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3/c1-25-8-7-11-29(20-25)30(18-19-35-22-27-16-14-26(21-34)15-17-27)32-24-36(23-28-9-3-2-4-10-28)33-13-6-5-12-31(32)33/h5-8,11-13,20,24,26-28,30,35H,2-4,9-10,14-19,21-23,34H2,1H3.
What are the key properties of N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-amine?
N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-amine has a molecular weight of 485.76 g/mol, XLogP of 7.41, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-amine is sourced from PubChem (CID 142579399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).