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

C12H18BrNO — CID 61417517

IUPAC3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
SMILESCOc1ccc(CN(C)CCCBr)cc1
InChIInChI=1S/C12H18BrNO/c1-14(9-3-8-13)10-11-4-6-12(15-2)7-5-11/h4-7H,3,8-10H2,1-2H3
InChIKeyUJBUNWUKGMQOKI-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.91
Rot. Bonds6

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

3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine (PubChem CID 61417517) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
PubChem CID61417517
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
SMILESCOc1ccc(CN(C)CCCBr)cc1
InChIInChI=1S/C12H18BrNO/c1-14(9-3-8-13)10-11-4-6-12(15-2)7-5-11/h4-7H,3,8-10H2,1-2H3
InChIKeyUJBUNWUKGMQOKI-UHFFFAOYSA-N
XLogP2.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.91
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-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 122609914
9-[(4-methoxyphenyl)methyl-methylamino]nonane-1-thiol
CID 105344151
N-benzyl-3-bromo-N-methylpropan-1-amine
CID 61288943
N-benzyl-3-[(4-methoxyphenyl)methoxy]-N-methylpropan-1-amine
CID 14909645
4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide
CID 61420617
2-[2-[(4-methoxyphenyl)methyl-methylamino]ethoxy]ethanol
CID 61417751
N-cyclopropyl-N'-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 55071227
N'-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]butanimidamide
CID 61420527
N-cyclopentyl-N'-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 62563443
N-cyclopropyl-N'-[(4-methoxyphenyl)methyl]-N'-methylpentane-1,5-diamine
CID 62435033
N'-[(4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)pentane-1,5-diamine
CID 62435035
3-anthracen-9-yl-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 156612694

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine?
The IUPAC name of 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine (CID 61417517) is 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine is COc1ccc(CN(C)CCCBr)cc1.
What is the InChIKey of 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine?
The InChIKey is UJBUNWUKGMQOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-14(9-3-8-13)10-11-4-6-12(15-2)7-5-11/h4-7H,3,8-10H2,1-2H3.
What are the key properties of 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine?
3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine has a molecular weight of 272.19 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine is sourced from PubChem (CID 61417517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).