N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylcycloheptan-1-amine

C17H26BrNO — CID 65079966

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylcycloheptan-1-amine
SMILESCOc1ccc(C(C)NC2CCCC(C)CC2)cc1Br
InChIInChI=1S/C17H26BrNO/c1-12-5-4-6-15(9-7-12)19-13(2)14-8-10-17(20-3)16(18)11-14/h8,10-13,15,19H,4-7,9H2,1-3H3
InChIKeyPLZVBRCSKXRIQP-UHFFFAOYSA-N
MW340.31 g/mol
LogP5.08
Rot. Bonds4

About N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylcycloheptan-1-amine

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylcycloheptan-1-amine (PubChem CID 65079966) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylcycloheptan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylcycloheptan-1-amine
PubChem CID65079966
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylcycloheptan-1-amine
SMILESCOc1ccc(C(C)NC2CCCC(C)CC2)cc1Br
InChIInChI=1S/C17H26BrNO/c1-12-5-4-6-15(9-7-12)19-13(2)14-8-10-17(20-3)16(18)11-14/h8,10-13,15,19H,4-7,9H2,1-3H3
InChIKeyPLZVBRCSKXRIQP-UHFFFAOYSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.31
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylcycloheptan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3,5-dimethylcyclohexan-1-amine
CID 64751793
N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-methylcycloheptan-1-amine
CID 81370708
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-methylcyclohexan-1-amine
CID 43317684
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,5-dimethylcyclohexan-1-amine
CID 64761855
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,6-dimethylpiperidin-1-amine
CID 83009038
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-cyclopentylethanamine
CID 81393845
N-[1-(4-bromophenyl)ethyl]-4-methylcyclohexan-1-amine
CID 43080674
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylcycloheptan-1-amine
CID 81368625
3-[1-(3-bromo-4-methoxyphenyl)ethylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 86962735
(3-bromo-4-methoxyphenyl)-(4-methylcyclohexyl)methanol
CID 64749368
N-[(1S)-1-(2-bromophenyl)ethyl]-4-methylcycloheptan-1-amine
CID 81383167
1-N-[1-(3,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-diamine
CID 79459154

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylcycloheptan-1-amine?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylcycloheptan-1-amine (CID 65079966) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylcycloheptan-1-amine.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylcycloheptan-1-amine?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylcycloheptan-1-amine is COc1ccc(C(C)NC2CCCC(C)CC2)cc1Br.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylcycloheptan-1-amine?
The InChIKey is PLZVBRCSKXRIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-12-5-4-6-15(9-7-12)19-13(2)14-8-10-17(20-3)16(18)11-14/h8,10-13,15,19H,4-7,9H2,1-3H3.
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylcycloheptan-1-amine?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylcycloheptan-1-amine has a molecular weight of 340.31 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylcycloheptan-1-amine is sourced from PubChem (CID 65079966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).