N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine

C14H21BrClNO — CID 63389227

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine
SMILESCCCCN(CCCl)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C14H21BrClNO/c1-3-4-8-17(9-7-16)11-12-5-6-14(18-2)13(15)10-12/h5-6,10H,3-4,7-9,11H2,1-2H3
InChIKeyBLBDXYRLZWTJSN-UHFFFAOYSA-N
MW334.69 g/mol
LogP4.30
Rot. Bonds8

About N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine

N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine (PubChem CID 63389227) has the molecular formula C14H21BrClNO and a molecular weight of 334.69 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine
PubChem CID63389227
Molecular FormulaC14H21BrClNO
Molecular Weight334.69 g/mol
Exact Mass333.05
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine
SMILESCCCCN(CCCl)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C14H21BrClNO/c1-3-4-8-17(9-7-16)11-12-5-6-14(18-2)13(15)10-12/h5-6,10H,3-4,7-9,11H2,1-2H3
InChIKeyBLBDXYRLZWTJSN-UHFFFAOYSA-N
XLogP4.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.69
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylbutan-1-amine
CID 60688736
2-[(3-bromo-4-methoxyphenyl)methyl-butylamino]acetamide
CID 54942215
N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 63389228
N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine
CID 23995882
N-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine
CID 80672187
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine
CID 141000405
N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]butan-1-amine
CID 63389176
N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 63389177
N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 80680489
N-(2-chloroethyl)-N-[(3-methylphenyl)methyl]butan-1-amine
CID 63389178
N-butyl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 6422491
3-(3-bromo-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865219

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine (CID 63389227) is N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine is CCCCN(CCCl)Cc1ccc(OC)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine?
The InChIKey is BLBDXYRLZWTJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClNO/c1-3-4-8-17(9-7-16)11-12-5-6-14(18-2)13(15)10-12/h5-6,10H,3-4,7-9,11H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine?
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine has a molecular weight of 334.69 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine is sourced from PubChem (CID 63389227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).