N-[(4-chloro-3-methoxyphenyl)-(1-methylcyclohexyl)methyl]propan-1-amine

C18H28ClNO — CID 106830322

IUPACN-[(4-chloro-3-methoxyphenyl)-(1-methylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(OC)c1)C1(C)CCCCC1
InChIInChI=1S/C18H28ClNO/c1-4-12-20-17(18(2)10-6-5-7-11-18)14-8-9-15(19)16(13-14)21-3/h8-9,13,17,20H,4-7,10-12H2,1-3H3
InChIKeyPKBKBHXKHMHQAW-UHFFFAOYSA-N
MW309.88 g/mol
LogP5.36
Rot. Bonds6

About N-[(4-chloro-3-methoxyphenyl)-(1-methylcyclohexyl)methyl]propan-1-amine

N-[(4-chloro-3-methoxyphenyl)-(1-methylcyclohexyl)methyl]propan-1-amine (PubChem CID 106830322) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is N-[(4-chloro-3-methoxyphenyl)-(1-methylcyclohexyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-methoxyphenyl)-(1-methylcyclohexyl)methyl]propan-1-amine
PubChem CID106830322
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC NameN-[(4-chloro-3-methoxyphenyl)-(1-methylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(OC)c1)C1(C)CCCCC1
InChIInChI=1S/C18H28ClNO/c1-4-12-20-17(18(2)10-6-5-7-11-18)14-8-9-15(19)16(13-14)21-3/h8-9,13,17,20H,4-7,10-12H2,1-3H3
InChIKeyPKBKBHXKHMHQAW-UHFFFAOYSA-N
XLogP5.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.88
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chloro-3-methoxyphenyl)-(1-methoxycyclobutyl)methyl]propan-1-amine
CID 116714786
N-[(3,4-dimethylphenyl)-(1-methylcyclohexyl)methyl]propan-1-amine
CID 106826930
N-[(2,6-dimethoxyphenyl)-(1-methylcyclopentyl)methyl]propan-1-amine
CID 105052066
N-[(3-bromo-4-fluorophenyl)-(1-methylcyclohexyl)methyl]propan-1-amine
CID 106827096
N-[(4-chloro-3-methoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine
CID 105164486
N-[(2,5-dichloro-4-methoxyphenyl)-(1-methylcyclohexyl)methyl]ethanamine
CID 106827158
N-[(3,4-dimethoxyphenyl)-(1-methoxycyclobutyl)methyl]propan-1-amine
CID 116714856
1-(3,4-dimethoxyphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine
CID 106826825
4-(4-chloro-3-methoxyphenyl)-N-propylpentan-2-amine
CID 79700435
N-[2,3-dihydro-1-benzofuran-5-yl-(1-methylcyclohexyl)methyl]propan-1-amine
CID 106826940
N-[1-[4-(4-chloro-3-methoxyphenyl)phenyl]ethyl]propan-1-amine
CID 79699320
N-[1-(4-chloro-3-methoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine
CID 79698032

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methoxyphenyl)-(1-methylcyclohexyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-chloro-3-methoxyphenyl)-(1-methylcyclohexyl)methyl]propan-1-amine (CID 106830322) is N-[(4-chloro-3-methoxyphenyl)-(1-methylcyclohexyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-chloro-3-methoxyphenyl)-(1-methylcyclohexyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-chloro-3-methoxyphenyl)-(1-methylcyclohexyl)methyl]propan-1-amine is CCCNC(c1ccc(Cl)c(OC)c1)C1(C)CCCCC1.
What is the InChIKey of N-[(4-chloro-3-methoxyphenyl)-(1-methylcyclohexyl)methyl]propan-1-amine?
The InChIKey is PKBKBHXKHMHQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c1-4-12-20-17(18(2)10-6-5-7-11-18)14-8-9-15(19)16(13-14)21-3/h8-9,13,17,20H,4-7,10-12H2,1-3H3.
What are the key properties of N-[(4-chloro-3-methoxyphenyl)-(1-methylcyclohexyl)methyl]propan-1-amine?
N-[(4-chloro-3-methoxyphenyl)-(1-methylcyclohexyl)methyl]propan-1-amine has a molecular weight of 309.88 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-methoxyphenyl)-(1-methylcyclohexyl)methyl]propan-1-amine is sourced from PubChem (CID 106830322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).