4-[[cyclopropyl-(3,4-dimethylcyclohexyl)amino]methyl]aniline

C18H28N2 — CID 64738781

IUPAC4-[[cyclopropyl-(3,4-dimethylcyclohexyl)amino]methyl]aniline
SMILESCC1CCC(N(Cc2ccc(N)cc2)C2CC2)CC1C
InChIInChI=1S/C18H28N2/c1-13-3-8-18(11-14(13)2)20(17-9-10-17)12-15-4-6-16(19)7-5-15/h4-7,13-14,17-18H,3,8-12,19H2,1-2H3
InChIKeyQWSXJZKYCQQEAC-UHFFFAOYSA-N
MW272.44 g/mol
LogP4.06
Rot. Bonds4

About 4-[[cyclopropyl-(3,4-dimethylcyclohexyl)amino]methyl]aniline

4-[[cyclopropyl-(3,4-dimethylcyclohexyl)amino]methyl]aniline (PubChem CID 64738781) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 4-[[cyclopropyl-(3,4-dimethylcyclohexyl)amino]methyl]aniline.

Molecular Properties

Compound Name4-[[cyclopropyl-(3,4-dimethylcyclohexyl)amino]methyl]aniline
PubChem CID64738781
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name4-[[cyclopropyl-(3,4-dimethylcyclohexyl)amino]methyl]aniline
SMILESCC1CCC(N(Cc2ccc(N)cc2)C2CC2)CC1C
InChIInChI=1S/C18H28N2/c1-13-3-8-18(11-14(13)2)20(17-9-10-17)12-15-4-6-16(19)7-5-15/h4-7,13-14,17-18H,3,8-12,19H2,1-2H3
InChIKeyQWSXJZKYCQQEAC-UHFFFAOYSA-N
XLogP4.06
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl-(3,4-dimethylcyclohexyl)amino]methyl]aniline?
The IUPAC name of 4-[[cyclopropyl-(3,4-dimethylcyclohexyl)amino]methyl]aniline (CID 64738781) is 4-[[cyclopropyl-(3,4-dimethylcyclohexyl)amino]methyl]aniline.
What is the SMILES notation for 4-[[cyclopropyl-(3,4-dimethylcyclohexyl)amino]methyl]aniline?
The canonical SMILES for 4-[[cyclopropyl-(3,4-dimethylcyclohexyl)amino]methyl]aniline is CC1CCC(N(Cc2ccc(N)cc2)C2CC2)CC1C.
What is the InChIKey of 4-[[cyclopropyl-(3,4-dimethylcyclohexyl)amino]methyl]aniline?
The InChIKey is QWSXJZKYCQQEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-13-3-8-18(11-14(13)2)20(17-9-10-17)12-15-4-6-16(19)7-5-15/h4-7,13-14,17-18H,3,8-12,19H2,1-2H3.
What are the key properties of 4-[[cyclopropyl-(3,4-dimethylcyclohexyl)amino]methyl]aniline?
4-[[cyclopropyl-(3,4-dimethylcyclohexyl)amino]methyl]aniline has a molecular weight of 272.44 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl-(3,4-dimethylcyclohexyl)amino]methyl]aniline is sourced from PubChem (CID 64738781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).