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

C15H24BrNO — CID 62531151

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl]-N-propylbutan-1-amine
SMILESCCCNCC(CC)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C15H24BrNO/c1-4-8-17-11-12(5-2)9-13-6-7-15(18-3)14(16)10-13/h6-7,10,12,17H,4-5,8-9,11H2,1-3H3
InChIKeyACLSQJRAOLYHJB-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.03
Rot. Bonds8

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

2-[(3-bromo-4-methoxyphenyl)methyl]-N-propylbutan-1-amine (PubChem CID 62531151) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl]-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl]-N-propylbutan-1-amine
PubChem CID62531151
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl]-N-propylbutan-1-amine
SMILESCCCNCC(CC)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C15H24BrNO/c1-4-8-17-11-12(5-2)9-13-6-7-15(18-3)14(16)10-13/h6-7,10,12,17H,4-5,8-9,11H2,1-3H3
InChIKeyACLSQJRAOLYHJB-UHFFFAOYSA-N
XLogP4.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.03
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

2-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]butan-1-ol
CID 115250998
1-(3-bromo-4-methoxyphenyl)-4-methyl-N-propylpentan-2-amine
CID 63412972
3-(3-bromo-4-methoxyphenyl)-1,1,1-trifluoro-N-propylpropan-2-amine
CID 115818094
1-(3-bromo-4-methoxyphenyl)-3-methoxy-N-propylbutan-2-amine
CID 79616476
N-[2-[2-(3-bromo-4-methoxyphenyl)ethoxy]ethyl]propan-1-amine
CID 65303163
2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine
CID 55197357
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
1-(3-bromo-4-methoxyphenyl)-3-(propylamino)propan-2-one
CID 116562954
N-[(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl]butanamide
CID 126454756
[1-(3-bromo-4-methoxyphenyl)-3-ethylpentan-2-yl]hydrazine
CID 105290221
N-[2-(3-bromo-4-methoxyphenyl)-1-cyclopentylethyl]propan-1-amine
CID 63417125
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29223820

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-N-propylbutan-1-amine?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-N-propylbutan-1-amine (CID 62531151) is 2-[(3-bromo-4-methoxyphenyl)methyl]-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl]-N-propylbutan-1-amine?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl]-N-propylbutan-1-amine is CCCNCC(CC)Cc1ccc(OC)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl]-N-propylbutan-1-amine?
The InChIKey is ACLSQJRAOLYHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-4-8-17-11-12(5-2)9-13-6-7-15(18-3)14(16)10-13/h6-7,10,12,17H,4-5,8-9,11H2,1-3H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl]-N-propylbutan-1-amine?
2-[(3-bromo-4-methoxyphenyl)methyl]-N-propylbutan-1-amine has a molecular weight of 314.27 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methyl]-N-propylbutan-1-amine is sourced from PubChem (CID 62531151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).