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

C18H30N2 — CID 64748919

IUPAC3-[[(4-ethylcyclohexyl)-propan-2-ylamino]methyl]aniline
SMILESCCC1CCC(N(Cc2cccc(N)c2)C(C)C)CC1
InChIInChI=1S/C18H30N2/c1-4-15-8-10-18(11-9-15)20(14(2)3)13-16-6-5-7-17(19)12-16/h5-7,12,14-15,18H,4,8-11,13,19H2,1-3H3
InChIKeyWARSOQACESFUAI-UHFFFAOYSA-N
MW274.45 g/mol
LogP4.45
Rot. Bonds5

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

3-[[(4-ethylcyclohexyl)-propan-2-ylamino]methyl]aniline (PubChem CID 64748919) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 3-[[(4-ethylcyclohexyl)-propan-2-ylamino]methyl]aniline.

Molecular Properties

Compound Name3-[[(4-ethylcyclohexyl)-propan-2-ylamino]methyl]aniline
PubChem CID64748919
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name3-[[(4-ethylcyclohexyl)-propan-2-ylamino]methyl]aniline
SMILESCCC1CCC(N(Cc2cccc(N)c2)C(C)C)CC1
InChIInChI=1S/C18H30N2/c1-4-15-8-10-18(11-9-15)20(14(2)3)13-16-6-5-7-17(19)12-16/h5-7,12,14-15,18H,4,8-11,13,19H2,1-3H3
InChIKeyWARSOQACESFUAI-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
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-[[(3,4-dimethylcyclohexyl)-propan-2-ylamino]methyl]aniline
CID 64738779
N-[(3-aminophenyl)methyl]-N-propan-2-yloxolan-3-amine
CID 63558781
2-[(3-aminophenyl)methyl-cyclopropylamino]-N-propylpropanamide
CID 43460855
N-[(3-aminophenyl)methyl]-1-cyclopropyl-N-propylmethanesulfonamide
CID 64988060
N-[(3-aminophenyl)methyl]-N,2-dicyclopropylpropanamide
CID 83146723
N-[(3-aminophenyl)methyl]-N-cyclopropylmethanesulfonamide
CID 43460760
2-[(3-aminophenyl)methyl-cyclopropylamino]-N-(2-methoxyethyl)propanamide
CID 43460860
3-[[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]methyl]aniline
CID 61030225
3-[[cyclopentyl(ethyl)amino]methyl]aniline
CID 43459100
1-[(3-aminophenyl)methyl]-1-cyclopropyl-3,3-diethylurea
CID 79154554
3-N-(4-ethylcyclohexyl)-3-N-propylbenzene-1,3-diamine
CID 64748721
3-[1-[cyclopropyl(propyl)amino]ethyl]aniline
CID 61262198

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-ethylcyclohexyl)-propan-2-ylamino]methyl]aniline?
The IUPAC name of 3-[[(4-ethylcyclohexyl)-propan-2-ylamino]methyl]aniline (CID 64748919) is 3-[[(4-ethylcyclohexyl)-propan-2-ylamino]methyl]aniline.
What is the SMILES notation for 3-[[(4-ethylcyclohexyl)-propan-2-ylamino]methyl]aniline?
The canonical SMILES for 3-[[(4-ethylcyclohexyl)-propan-2-ylamino]methyl]aniline is CCC1CCC(N(Cc2cccc(N)c2)C(C)C)CC1.
What is the InChIKey of 3-[[(4-ethylcyclohexyl)-propan-2-ylamino]methyl]aniline?
The InChIKey is WARSOQACESFUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-4-15-8-10-18(11-9-15)20(14(2)3)13-16-6-5-7-17(19)12-16/h5-7,12,14-15,18H,4,8-11,13,19H2,1-3H3.
What are the key properties of 3-[[(4-ethylcyclohexyl)-propan-2-ylamino]methyl]aniline?
3-[[(4-ethylcyclohexyl)-propan-2-ylamino]methyl]aniline has a molecular weight of 274.45 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-ethylcyclohexyl)-propan-2-ylamino]methyl]aniline is sourced from PubChem (CID 64748919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).