3-[[(3,4-dimethylcyclohexyl)-propan-2-ylamino]methyl]aniline

C18H30N2 — CID 64738779

IUPAC3-[[(3,4-dimethylcyclohexyl)-propan-2-ylamino]methyl]aniline
SMILESCC1CCC(N(Cc2cccc(N)c2)C(C)C)CC1C
InChIInChI=1S/C18H30N2/c1-13(2)20(12-16-6-5-7-17(19)11-16)18-9-8-14(3)15(4)10-18/h5-7,11,13-15,18H,8-10,12,19H2,1-4H3
InChIKeyIUVJAJHZZMHPEX-UHFFFAOYSA-N
MW274.45 g/mol
LogP4.30
Rot. Bonds4

About 3-[[(3,4-dimethylcyclohexyl)-propan-2-ylamino]methyl]aniline

3-[[(3,4-dimethylcyclohexyl)-propan-2-ylamino]methyl]aniline (PubChem CID 64738779) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 3-[[(3,4-dimethylcyclohexyl)-propan-2-ylamino]methyl]aniline.

Molecular Properties

Compound Name3-[[(3,4-dimethylcyclohexyl)-propan-2-ylamino]methyl]aniline
PubChem CID64738779
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name3-[[(3,4-dimethylcyclohexyl)-propan-2-ylamino]methyl]aniline
SMILESCC1CCC(N(Cc2cccc(N)c2)C(C)C)CC1C
InChIInChI=1S/C18H30N2/c1-13(2)20(12-16-6-5-7-17(19)11-16)18-9-8-14(3)15(4)10-18/h5-7,11,13-15,18H,8-10,12,19H2,1-4H3
InChIKeyIUVJAJHZZMHPEX-UHFFFAOYSA-N
XLogP4.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.30
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

3-[[(4-ethylcyclohexyl)-propan-2-ylamino]methyl]aniline
CID 64748919
N-[(3-aminophenyl)methyl]-N-propan-2-yloxolan-3-amine
CID 63558781
3-[[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]methyl]aniline
CID 61030225
N-[(3-aminophenyl)methyl]-N,2-dicyclopropylpropanamide
CID 83146723
N-[(3-aminophenyl)methyl]-N-cyclopropylmethanesulfonamide
CID 43460760
2-[(3-aminophenyl)methyl-cyclopropylamino]-N-propylpropanamide
CID 43460855
2-[(3-aminophenyl)methyl-cyclopropylamino]-N-(2-methoxyethyl)propanamide
CID 43460860
4-[[cyclopropyl-(3,4-dimethylcyclohexyl)amino]methyl]aniline
CID 64738781
3-(aminomethyl)-N-(3,4-dimethylcyclohexyl)-N-methylaniline
CID 64737952
4-(aminomethyl)-N-(3,4-dimethylcyclohexyl)-N-propan-2-ylaniline
CID 64740354
N-[(3-aminophenyl)methyl]-N-cyclopropyl-3-methylpyridin-2-amine
CID 62254254
3-[[cyclopentyl(ethyl)amino]methyl]aniline
CID 43459100

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,4-dimethylcyclohexyl)-propan-2-ylamino]methyl]aniline?
The IUPAC name of 3-[[(3,4-dimethylcyclohexyl)-propan-2-ylamino]methyl]aniline (CID 64738779) is 3-[[(3,4-dimethylcyclohexyl)-propan-2-ylamino]methyl]aniline.
What is the SMILES notation for 3-[[(3,4-dimethylcyclohexyl)-propan-2-ylamino]methyl]aniline?
The canonical SMILES for 3-[[(3,4-dimethylcyclohexyl)-propan-2-ylamino]methyl]aniline is CC1CCC(N(Cc2cccc(N)c2)C(C)C)CC1C.
What is the InChIKey of 3-[[(3,4-dimethylcyclohexyl)-propan-2-ylamino]methyl]aniline?
The InChIKey is IUVJAJHZZMHPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-13(2)20(12-16-6-5-7-17(19)11-16)18-9-8-14(3)15(4)10-18/h5-7,11,13-15,18H,8-10,12,19H2,1-4H3.
What are the key properties of 3-[[(3,4-dimethylcyclohexyl)-propan-2-ylamino]methyl]aniline?
3-[[(3,4-dimethylcyclohexyl)-propan-2-ylamino]methyl]aniline has a molecular weight of 274.45 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,4-dimethylcyclohexyl)-propan-2-ylamino]methyl]aniline is sourced from PubChem (CID 64738779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).