N-(2,4-dibromo-5-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine

C16H23Br2NO — CID 103411345

IUPACN-(2,4-dibromo-5-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine
SMILESCOc1cc(NC2CCCC(C)(C)CC2)c(Br)cc1Br
InChIInChI=1S/C16H23Br2NO/c1-16(2)7-4-5-11(6-8-16)19-14-10-15(20-3)13(18)9-12(14)17/h9-11,19H,4-8H2,1-3H3
InChIKeyUAXQEXDUWOYEEK-UHFFFAOYSA-N
MW405.17 g/mol
LogP5.99
Rot. Bonds3

About N-(2,4-dibromo-5-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine

N-(2,4-dibromo-5-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine (PubChem CID 103411345) has the molecular formula C16H23Br2NO and a molecular weight of 405.17 g/mol. Its IUPAC name is N-(2,4-dibromo-5-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine.

Molecular Properties

Compound NameN-(2,4-dibromo-5-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine
PubChem CID103411345
Molecular FormulaC16H23Br2NO
Molecular Weight405.17 g/mol
Exact Mass403.01
IUPAC NameN-(2,4-dibromo-5-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine
SMILESCOc1cc(NC2CCCC(C)(C)CC2)c(Br)cc1Br
InChIInChI=1S/C16H23Br2NO/c1-16(2)7-4-5-11(6-8-16)19-14-10-15(20-3)13(18)9-12(14)17/h9-11,19H,4-8H2,1-3H3
InChIKeyUAXQEXDUWOYEEK-UHFFFAOYSA-N
XLogP5.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.17
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(2,4-dibromo-5-methoxyphenyl)-4,4-dimethylcycloheptan-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-(2,4-dibromo-5-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 103411779
N-(2,4-dibromo-5-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 103413368
N-(2,4-dibromo-5-methoxyphenyl)-1-propylpiperidin-4-amine
CID 103411071
N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083383
2-(2,4-dibromo-5-methoxyanilino)cycloheptan-1-ol
CID 103412767
N-(3-fluoro-4-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine
CID 65084024
2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 103411369
2,4-dibromo-5-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 103412212
5-bromo-2-chloro-N-(4,4-dimethylcycloheptyl)pyridin-3-amine
CID 114051935
2,4-dibromo-N-(cyclopentylmethyl)-5-methoxyaniline
CID 103412121
2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 103411527
methyl 2-[(4,4-dimethylcycloheptyl)amino]benzoate
CID 65084413

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dibromo-5-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine?
The IUPAC name of N-(2,4-dibromo-5-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine (CID 103411345) is N-(2,4-dibromo-5-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine.
What is the SMILES notation for N-(2,4-dibromo-5-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine?
The canonical SMILES for N-(2,4-dibromo-5-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine is COc1cc(NC2CCCC(C)(C)CC2)c(Br)cc1Br.
What is the InChIKey of N-(2,4-dibromo-5-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine?
The InChIKey is UAXQEXDUWOYEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br2NO/c1-16(2)7-4-5-11(6-8-16)19-14-10-15(20-3)13(18)9-12(14)17/h9-11,19H,4-8H2,1-3H3.
What are the key properties of N-(2,4-dibromo-5-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine?
N-(2,4-dibromo-5-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine has a molecular weight of 405.17 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dibromo-5-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine is sourced from PubChem (CID 103411345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).