N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine

C12H17BrClNO — CID 106844337

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine
SMILESCOc1ccc(Br)cc1CNCCCCCl
InChIInChI=1S/C12H17BrClNO/c1-16-12-5-4-11(13)8-10(12)9-15-7-3-2-6-14/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyWCFCMQRHONFUKR-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.57
Rot. Bonds7

About N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine

N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine (PubChem CID 106844337) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine
PubChem CID106844337
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine
SMILESCOc1ccc(Br)cc1CNCCCCCl
InChIInChI=1S/C12H17BrClNO/c1-16-12-5-4-11(13)8-10(12)9-15-7-3-2-6-14/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyWCFCMQRHONFUKR-UHFFFAOYSA-N
XLogP3.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-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

4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
CID 106844843
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639376
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205817
1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261862
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819
N-[(5-bromo-2-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64548464
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine;hydrochloride
CID 17289791
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115629087
N-[(5-bromo-2-methoxyphenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
CID 114164348
2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde
CID 115222898
2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea
CID 83111448
N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(R)-tert-butylsulfinyl]ethanamine
CID 95770871

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine (CID 106844337) is N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine is COc1ccc(Br)cc1CNCCCCCl.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine?
The InChIKey is WCFCMQRHONFUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-16-12-5-4-11(13)8-10(12)9-15-7-3-2-6-14/h4-5,8,15H,2-3,6-7,9H2,1H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine?
N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine has a molecular weight of 306.63 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine is sourced from PubChem (CID 106844337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).