N-benzyl-N-[(3-bromo-4-methoxyphenyl)methyl]propan-2-amine

C18H22BrNO — CID 60688895

IUPACN-benzyl-N-[(3-bromo-4-methoxyphenyl)methyl]propan-2-amine
SMILESCOc1ccc(CN(Cc2ccccc2)C(C)C)cc1Br
InChIInChI=1S/C18H22BrNO/c1-14(2)20(12-15-7-5-4-6-8-15)13-16-9-10-18(21-3)17(19)11-16/h4-11,14H,12-13H2,1-3H3
InChIKeyZRSZOOHBCWNPMO-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.87
Rot. Bonds6

About N-benzyl-N-[(3-bromo-4-methoxyphenyl)methyl]propan-2-amine

N-benzyl-N-[(3-bromo-4-methoxyphenyl)methyl]propan-2-amine (PubChem CID 60688895) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is N-benzyl-N-[(3-bromo-4-methoxyphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-benzyl-N-[(3-bromo-4-methoxyphenyl)methyl]propan-2-amine
PubChem CID60688895
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC NameN-benzyl-N-[(3-bromo-4-methoxyphenyl)methyl]propan-2-amine
SMILESCOc1ccc(CN(Cc2ccccc2)C(C)C)cc1Br
InChIInChI=1S/C18H22BrNO/c1-14(2)20(12-15-7-5-4-6-8-15)13-16-9-10-18(21-3)17(19)11-16/h4-11,14H,12-13H2,1-3H3
InChIKeyZRSZOOHBCWNPMO-UHFFFAOYSA-N
XLogP4.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol
CID 60696343
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-methoxyethyl)butan-2-amine
CID 54942276
3-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]propanimidamide
CID 54996722
N-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine
CID 63458841
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol
CID 66057473
N-[(3-bromo-4-methoxyphenyl)methyl]-1-methoxy-N-methylpropan-2-amine
CID 60964408
N-benzyl-N-[(4-bromothiophen-2-yl)methyl]propan-2-amine
CID 63464320
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
(2R)-1-[benzyl(propan-2-yl)amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
CID 7832325
N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 162374398
3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460270

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3-bromo-4-methoxyphenyl)methyl]propan-2-amine?
The IUPAC name of N-benzyl-N-[(3-bromo-4-methoxyphenyl)methyl]propan-2-amine (CID 60688895) is N-benzyl-N-[(3-bromo-4-methoxyphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-benzyl-N-[(3-bromo-4-methoxyphenyl)methyl]propan-2-amine?
The canonical SMILES for N-benzyl-N-[(3-bromo-4-methoxyphenyl)methyl]propan-2-amine is COc1ccc(CN(Cc2ccccc2)C(C)C)cc1Br.
What is the InChIKey of N-benzyl-N-[(3-bromo-4-methoxyphenyl)methyl]propan-2-amine?
The InChIKey is ZRSZOOHBCWNPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-14(2)20(12-15-7-5-4-6-8-15)13-16-9-10-18(21-3)17(19)11-16/h4-11,14H,12-13H2,1-3H3.
What are the key properties of N-benzyl-N-[(3-bromo-4-methoxyphenyl)methyl]propan-2-amine?
N-benzyl-N-[(3-bromo-4-methoxyphenyl)methyl]propan-2-amine has a molecular weight of 348.28 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3-bromo-4-methoxyphenyl)methyl]propan-2-amine is sourced from PubChem (CID 60688895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).