N-(3-bromo-5-methoxyphenyl)-4-ethylcycloheptan-1-amine

C16H24BrNO — CID 82857383

IUPACN-(3-bromo-5-methoxyphenyl)-4-ethylcycloheptan-1-amine
SMILESCCC1CCCC(Nc2cc(Br)cc(OC)c2)CC1
InChIInChI=1S/C16H24BrNO/c1-3-12-5-4-6-14(8-7-12)18-15-9-13(17)10-16(11-15)19-2/h9-12,14,18H,3-8H2,1-2H3
InChIKeyPUMJOUNKEKMXKF-UHFFFAOYSA-N
MW326.28 g/mol
LogP5.23
Rot. Bonds4

About N-(3-bromo-5-methoxyphenyl)-4-ethylcycloheptan-1-amine

N-(3-bromo-5-methoxyphenyl)-4-ethylcycloheptan-1-amine (PubChem CID 82857383) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is N-(3-bromo-5-methoxyphenyl)-4-ethylcycloheptan-1-amine.

Molecular Properties

Compound NameN-(3-bromo-5-methoxyphenyl)-4-ethylcycloheptan-1-amine
PubChem CID82857383
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-(3-bromo-5-methoxyphenyl)-4-ethylcycloheptan-1-amine
SMILESCCC1CCCC(Nc2cc(Br)cc(OC)c2)CC1
InChIInChI=1S/C16H24BrNO/c1-3-12-5-4-6-14(8-7-12)18-15-9-13(17)10-16(11-15)19-2/h9-12,14,18H,3-8H2,1-2H3
InChIKeyPUMJOUNKEKMXKF-UHFFFAOYSA-N
XLogP5.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.28
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(3-bromo-5-methoxyphenyl)-4-ethylcycloheptan-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

3-bromo-N-cyclohexyl-5-methoxyaniline
CID 82857692
3-N-(4-ethylcyclohexyl)-5-methoxybenzene-1,3-diamine
CID 80745621
1-N-(3-bromo-5-methoxyphenyl)cyclohexane-1,3-diamine
CID 82858096
3-bromo-N-(2-ethylcyclohexyl)-5-methoxyaniline
CID 82857766
N-(3-bromo-5-methoxyphenyl)oxan-3-amine
CID 82857777
N-(5-bromo-2-methoxyphenyl)-4-ethylcycloheptan-1-amine
CID 65083314
3-bromo-N-(3,4-dimethylcyclohexyl)-5-methoxyaniline
CID 82858459
4-ethyl-N-(3,4,5-trifluorophenyl)cycloheptan-1-amine
CID 65083616
3-bromo-N-(4-ethylcyclohexyl)-5-(trifluoromethyl)aniline
CID 65491009
N-(3-bromo-5-methoxyphenyl)-1-(2-methylpropyl)piperidin-4-amine
CID 103936643
4-ethyl-N-phenylcycloheptan-1-amine
CID 65082236
N-(3-bromo-5-methoxyphenyl)-2,6-dimethyloxan-4-amine
CID 82858168

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methoxyphenyl)-4-ethylcycloheptan-1-amine?
The IUPAC name of N-(3-bromo-5-methoxyphenyl)-4-ethylcycloheptan-1-amine (CID 82857383) is N-(3-bromo-5-methoxyphenyl)-4-ethylcycloheptan-1-amine.
What is the SMILES notation for N-(3-bromo-5-methoxyphenyl)-4-ethylcycloheptan-1-amine?
The canonical SMILES for N-(3-bromo-5-methoxyphenyl)-4-ethylcycloheptan-1-amine is CCC1CCCC(Nc2cc(Br)cc(OC)c2)CC1.
What is the InChIKey of N-(3-bromo-5-methoxyphenyl)-4-ethylcycloheptan-1-amine?
The InChIKey is PUMJOUNKEKMXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-3-12-5-4-6-14(8-7-12)18-15-9-13(17)10-16(11-15)19-2/h9-12,14,18H,3-8H2,1-2H3.
What are the key properties of N-(3-bromo-5-methoxyphenyl)-4-ethylcycloheptan-1-amine?
N-(3-bromo-5-methoxyphenyl)-4-ethylcycloheptan-1-amine has a molecular weight of 326.28 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methoxyphenyl)-4-ethylcycloheptan-1-amine is sourced from PubChem (CID 82857383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).