N-(bromomethyl)-2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-amine

C12H17BrClNO — CID 115262519

IUPACN-(bromomethyl)-2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-amine
SMILESCOc1ccc(C(C)(C)CNCBr)cc1Cl
InChIInChI=1S/C12H17BrClNO/c1-12(2,7-15-8-13)9-4-5-11(16-3)10(14)6-9/h4-6,15H,7-8H2,1-3H3
InChIKeyNFTBLLLCXLAGDK-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.57
Rot. Bonds5

About N-(bromomethyl)-2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-amine

N-(bromomethyl)-2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-amine (PubChem CID 115262519) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is N-(bromomethyl)-2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-(bromomethyl)-2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-amine
PubChem CID115262519
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC NameN-(bromomethyl)-2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-amine
SMILESCOc1ccc(C(C)(C)CNCBr)cc1Cl
InChIInChI=1S/C12H17BrClNO/c1-12(2,7-15-8-13)9-4-5-11(16-3)10(14)6-9/h4-6,15H,7-8H2,1-3H3
InChIKeyNFTBLLLCXLAGDK-UHFFFAOYSA-N
XLogP3.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-(bromomethyl)-2-(3-chloro-4-methoxyphenyl)-2-methylpropan-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

2-(3-chloro-4-methoxyphenyl)-N,2-dimethylpropan-1-amine
CID 82081284
2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131477
2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-ol
CID 82126929
N-(bromomethyl)-2-(2-methoxy-5-methylphenyl)-2-methylpropan-1-amine
CID 115262514
N-(bromomethyl)-2-(3,4-difluorophenyl)-2-methylpropan-1-amine
CID 115262544
N-(bromomethyl)-2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-methylpropan-1-amine
CID 115262572
N'-[2-(4-methoxy-3-propan-2-ylphenyl)-2-methylpropyl]-N-methylmethanediamine
CID 115227470
N-[3-(3-chloro-4-methoxyphenyl)-3-methylbutyl]cyclopropanamine
CID 79829925
2-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 62595876
N-(bromomethyl)-2-(2,4-dimethoxy-3-methylphenyl)-2-methylpropan-1-amine
CID 115262577
N-(bromomethyl)-1-(5-tert-butyl-2-methoxyphenyl)methanamine
CID 115261853
2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile
CID 82077904

Frequently Asked Questions

What is the IUPAC name of N-(bromomethyl)-2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-amine?
The IUPAC name of N-(bromomethyl)-2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-amine (CID 115262519) is N-(bromomethyl)-2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-amine.
What is the SMILES notation for N-(bromomethyl)-2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-amine?
The canonical SMILES for N-(bromomethyl)-2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-amine is COc1ccc(C(C)(C)CNCBr)cc1Cl.
What is the InChIKey of N-(bromomethyl)-2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-amine?
The InChIKey is NFTBLLLCXLAGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-12(2,7-15-8-13)9-4-5-11(16-3)10(14)6-9/h4-6,15H,7-8H2,1-3H3.
What are the key properties of N-(bromomethyl)-2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-amine?
N-(bromomethyl)-2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-amine has a molecular weight of 306.63 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(bromomethyl)-2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-amine is sourced from PubChem (CID 115262519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).