N-[(5-bromo-2-chlorophenyl)methyl]-4-methoxybutan-1-amine

C12H17BrClNO — CID 115732088

IUPACN-[(5-bromo-2-chlorophenyl)methyl]-4-methoxybutan-1-amine
SMILESCOCCCCNCc1cc(Br)ccc1Cl
InChIInChI=1S/C12H17BrClNO/c1-16-7-3-2-6-15-9-10-8-11(13)4-5-12(10)14/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyYXQHGKBNMCBWCH-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.62
Rot. Bonds7

About N-[(5-bromo-2-chlorophenyl)methyl]-4-methoxybutan-1-amine

N-[(5-bromo-2-chlorophenyl)methyl]-4-methoxybutan-1-amine (PubChem CID 115732088) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is N-[(5-bromo-2-chlorophenyl)methyl]-4-methoxybutan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-chlorophenyl)methyl]-4-methoxybutan-1-amine
PubChem CID115732088
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC NameN-[(5-bromo-2-chlorophenyl)methyl]-4-methoxybutan-1-amine
SMILESCOCCCCNCc1cc(Br)ccc1Cl
InChIInChI=1S/C12H17BrClNO/c1-16-7-3-2-6-15-9-10-8-11(13)4-5-12(10)14/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyYXQHGKBNMCBWCH-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 115731964
N-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588161
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methoxypentan-1-amine
CID 103631883
N-[(2-chloro-5-fluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 102615947
N-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine
CID 103792840
N-[(5-bromo-2-chlorophenyl)methyl]-2-methoxypropan-1-amine
CID 102795107
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine
CID 54935828
N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine
CID 106844337
1-[(5-bromo-2-chlorophenyl)methylamino]pentan-3-ol
CID 115732835
1-(5-bromo-2-chlorophenyl)-N-methylmethanamine;hydrochloride
CID 155822080
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
CID 106844843
N-[(5-bromo-2-chlorophenyl)methyl]-1-(2,4-dimethoxyphenyl)methanamine
CID 103792636

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-4-methoxybutan-1-amine?
The IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-4-methoxybutan-1-amine (CID 115732088) is N-[(5-bromo-2-chlorophenyl)methyl]-4-methoxybutan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-chlorophenyl)methyl]-4-methoxybutan-1-amine?
The canonical SMILES for N-[(5-bromo-2-chlorophenyl)methyl]-4-methoxybutan-1-amine is COCCCCNCc1cc(Br)ccc1Cl.
What is the InChIKey of N-[(5-bromo-2-chlorophenyl)methyl]-4-methoxybutan-1-amine?
The InChIKey is YXQHGKBNMCBWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-16-7-3-2-6-15-9-10-8-11(13)4-5-12(10)14/h4-5,8,15H,2-3,6-7,9H2,1H3.
What are the key properties of N-[(5-bromo-2-chlorophenyl)methyl]-4-methoxybutan-1-amine?
N-[(5-bromo-2-chlorophenyl)methyl]-4-methoxybutan-1-amine has a molecular weight of 306.63 g/mol, XLogP of 3.62, 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-chlorophenyl)methyl]-4-methoxybutan-1-amine is sourced from PubChem (CID 115732088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).