N-[[2-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]cyclopropanamine

C19H28ClN — CID 81023802

IUPACN-[[2-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]cyclopropanamine
SMILESCC1(C)CCC(CNC2CC2)C(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C19H28ClN/c1-19(2)9-8-15(13-21-18-6-7-18)16(12-19)10-14-4-3-5-17(20)11-14/h3-5,11,15-16,18,21H,6-10,12-13H2,1-2H3
InChIKeyYXMKBVUGHNFQFQ-UHFFFAOYSA-N
MW305.89 g/mol
LogP5.08
Rot. Bonds5

About N-[[2-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]cyclopropanamine

N-[[2-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]cyclopropanamine (PubChem CID 81023802) has the molecular formula C19H28ClN and a molecular weight of 305.89 g/mol. Its IUPAC name is N-[[2-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]cyclopropanamine
PubChem CID81023802
Molecular FormulaC19H28ClN
Molecular Weight305.89 g/mol
Exact Mass305.19
IUPAC NameN-[[2-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]cyclopropanamine
SMILESCC1(C)CCC(CNC2CC2)C(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C19H28ClN/c1-19(2)9-8-15(13-21-18-6-7-18)16(12-19)10-14-4-3-5-17(20)11-14/h3-5,11,15-16,18,21H,6-10,12-13H2,1-2H3
InChIKeyYXMKBVUGHNFQFQ-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.89
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[[2-[(2-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]cyclopropanamine
CID 81023259
N-[[2-[(2-bromophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]cyclopropanamine
CID 81022470
N-[[2-[(3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]propan-1-amine
CID 81022700
N-[(2-ethyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine
CID 81030735
N-[1-(3-chlorophenyl)propan-2-yl]-3,3-dimethylcyclopentan-1-amine
CID 80705084
N-[[2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 107889433
N-[(2-butyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine
CID 81030656
N-[[2-[(3-chlorophenyl)methyl]-4-ethylcyclohexyl]methyl]ethanamine
CID 81029934
N-[[2-[(2,3-dichlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 107311097
N-[[2-(ethoxymethyl)-4,4-dimethylcyclohexyl]methyl]cyclopropanamine
CID 81030365
N-[(2-heptyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine
CID 81030361
N-[[2-(3-chlorophenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine
CID 81030568

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]cyclopropanamine (CID 81023802) is N-[[2-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]cyclopropanamine is CC1(C)CCC(CNC2CC2)C(Cc2cccc(Cl)c2)C1.
What is the InChIKey of N-[[2-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]cyclopropanamine?
The InChIKey is YXMKBVUGHNFQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN/c1-19(2)9-8-15(13-21-18-6-7-18)16(12-19)10-14-4-3-5-17(20)11-14/h3-5,11,15-16,18,21H,6-10,12-13H2,1-2H3.
What are the key properties of N-[[2-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]cyclopropanamine?
N-[[2-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]cyclopropanamine has a molecular weight of 305.89 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]cyclopropanamine is sourced from PubChem (CID 81023802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).