1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-methylpropyl)cyclohexan-1-amine

C18H28ClNO — CID 107429940

IUPAC1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-methylpropyl)cyclohexan-1-amine
SMILESCOc1ccc(Cl)cc1CC1(N)CCCC(CC(C)C)C1
InChIInChI=1S/C18H28ClNO/c1-13(2)9-14-5-4-8-18(20,11-14)12-15-10-16(19)6-7-17(15)21-3/h6-7,10,13-14H,4-5,8-9,11-12,20H2,1-3H3
InChIKeyVQUNYFGFMVQRNX-UHFFFAOYSA-N
MW309.88 g/mol
LogP4.82
Rot. Bonds5

About 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-methylpropyl)cyclohexan-1-amine

1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-methylpropyl)cyclohexan-1-amine (PubChem CID 107429940) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-methylpropyl)cyclohexan-1-amine.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-methylpropyl)cyclohexan-1-amine
PubChem CID107429940
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC Name1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-methylpropyl)cyclohexan-1-amine
SMILESCOc1ccc(Cl)cc1CC1(N)CCCC(CC(C)C)C1
InChIInChI=1S/C18H28ClNO/c1-13(2)9-14-5-4-8-18(20,11-14)12-15-10-16(19)6-7-17(15)21-3/h6-7,10,13-14H,4-5,8-9,11-12,20H2,1-3H3
InChIKeyVQUNYFGFMVQRNX-UHFFFAOYSA-N
XLogP4.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.88
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-methylpropyl)cyclohexan-1-amine?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-methylpropyl)cyclohexan-1-amine (CID 107429940) is 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-methylpropyl)cyclohexan-1-amine.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-methylpropyl)cyclohexan-1-amine?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-methylpropyl)cyclohexan-1-amine is COc1ccc(Cl)cc1CC1(N)CCCC(CC(C)C)C1.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-methylpropyl)cyclohexan-1-amine?
The InChIKey is VQUNYFGFMVQRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c1-13(2)9-14-5-4-8-18(20,11-14)12-15-10-16(19)6-7-17(15)21-3/h6-7,10,13-14H,4-5,8-9,11-12,20H2,1-3H3.
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-methylpropyl)cyclohexan-1-amine?
1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-methylpropyl)cyclohexan-1-amine has a molecular weight of 309.88 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-methylpropyl)cyclohexan-1-amine is sourced from PubChem (CID 107429940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).