1-[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]-N-methylmethanamine

C16H24BrNO — CID 64739555

IUPAC1-[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]-N-methylmethanamine
SMILESCNCc1cccc(Br)c1OC1CCC(C)C(C)C1
InChIInChI=1S/C16H24BrNO/c1-11-7-8-14(9-12(11)2)19-16-13(10-18-3)5-4-6-15(16)17/h4-6,11-12,14,18H,7-10H2,1-3H3
InChIKeyNYUNLPSSHSMJFV-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.37
Rot. Bonds4

About 1-[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]-N-methylmethanamine

1-[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]-N-methylmethanamine (PubChem CID 64739555) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 1-[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]-N-methylmethanamine
PubChem CID64739555
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name1-[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]-N-methylmethanamine
SMILESCNCc1cccc(Br)c1OC1CCC(C)C(C)C1
InChIInChI=1S/C16H24BrNO/c1-11-7-8-14(9-12(11)2)19-16-13(10-18-3)5-4-6-15(16)17/h4-6,11-12,14,18H,7-10H2,1-3H3
InChIKeyNYUNLPSSHSMJFV-UHFFFAOYSA-N
XLogP4.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]-N-methylmethanamine (CID 64739555) is 1-[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]-N-methylmethanamine is CNCc1cccc(Br)c1OC1CCC(C)C(C)C1.
What is the InChIKey of 1-[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]-N-methylmethanamine?
The InChIKey is NYUNLPSSHSMJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-11-7-8-14(9-12(11)2)19-16-13(10-18-3)5-4-6-15(16)17/h4-6,11-12,14,18H,7-10H2,1-3H3.
What are the key properties of 1-[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]-N-methylmethanamine?
1-[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]-N-methylmethanamine has a molecular weight of 326.28 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]-N-methylmethanamine is sourced from PubChem (CID 64739555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).