3-[[(3,5-dimethylcyclohexyl)-propylamino]methyl]aniline

C18H30N2 — CID 64737124

IUPAC3-[[(3,5-dimethylcyclohexyl)-propylamino]methyl]aniline
SMILESCCCN(Cc1cccc(N)c1)C1CC(C)CC(C)C1
InChIInChI=1S/C18H30N2/c1-4-8-20(13-16-6-5-7-17(19)12-16)18-10-14(2)9-15(3)11-18/h5-7,12,14-15,18H,4,8-11,13,19H2,1-3H3
InChIKeyPKTQAWYZWNBHOI-UHFFFAOYSA-N
MW274.45 g/mol
LogP4.31
Rot. Bonds5

About 3-[[(3,5-dimethylcyclohexyl)-propylamino]methyl]aniline

3-[[(3,5-dimethylcyclohexyl)-propylamino]methyl]aniline (PubChem CID 64737124) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 3-[[(3,5-dimethylcyclohexyl)-propylamino]methyl]aniline.

Molecular Properties

Compound Name3-[[(3,5-dimethylcyclohexyl)-propylamino]methyl]aniline
PubChem CID64737124
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name3-[[(3,5-dimethylcyclohexyl)-propylamino]methyl]aniline
SMILESCCCN(Cc1cccc(N)c1)C1CC(C)CC(C)C1
InChIInChI=1S/C18H30N2/c1-4-8-20(13-16-6-5-7-17(19)12-16)18-10-14(2)9-15(3)11-18/h5-7,12,14-15,18H,4,8-11,13,19H2,1-3H3
InChIKeyPKTQAWYZWNBHOI-UHFFFAOYSA-N
XLogP4.31
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-aminophenyl)methyl]-N-propyloxolan-3-amine
CID 63559150
N-[(3-aminophenyl)methyl]-N-propyloxan-3-amine
CID 107135006
3-[[cyclopentyl(ethyl)amino]methyl]aniline
CID 43459100
N'-benzyl-N'-(3,5-dimethylcyclohexyl)propane-1,3-diamine
CID 107364845
3-[[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]methyl]aniline
CID 61030225
3-[[cyclopropyl(prop-2-enyl)amino]methyl]aniline
CID 115563307
N-[(3-bromophenyl)methyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61231881
3-[2-(4-methylcyclohexyl)ethyl]aniline
CID 86029509
N-[(3-aminophenyl)methyl]-1-cyclopropyl-N-propylmethanesulfonamide
CID 64988060
3-[3-[methyl-(4-methylcyclohexyl)amino]propyl]aniline
CID 115341883
1-[(3-aminophenyl)methyl]-1-cyclopropyl-3,3-diethylurea
CID 79154554
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline
CID 43460831

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,5-dimethylcyclohexyl)-propylamino]methyl]aniline?
The IUPAC name of 3-[[(3,5-dimethylcyclohexyl)-propylamino]methyl]aniline (CID 64737124) is 3-[[(3,5-dimethylcyclohexyl)-propylamino]methyl]aniline.
What is the SMILES notation for 3-[[(3,5-dimethylcyclohexyl)-propylamino]methyl]aniline?
The canonical SMILES for 3-[[(3,5-dimethylcyclohexyl)-propylamino]methyl]aniline is CCCN(Cc1cccc(N)c1)C1CC(C)CC(C)C1.
What is the InChIKey of 3-[[(3,5-dimethylcyclohexyl)-propylamino]methyl]aniline?
The InChIKey is PKTQAWYZWNBHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-4-8-20(13-16-6-5-7-17(19)12-16)18-10-14(2)9-15(3)11-18/h5-7,12,14-15,18H,4,8-11,13,19H2,1-3H3.
What are the key properties of 3-[[(3,5-dimethylcyclohexyl)-propylamino]methyl]aniline?
3-[[(3,5-dimethylcyclohexyl)-propylamino]methyl]aniline has a molecular weight of 274.45 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,5-dimethylcyclohexyl)-propylamino]methyl]aniline is sourced from PubChem (CID 64737124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).