N-(3-bromo-2-phenylpropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine

C19H32BrN — CID 107870804

IUPACN-(3-bromo-2-phenylpropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine
SMILESCC(C)CCN(CCC(C)C)CC(CBr)c1ccccc1
InChIInChI=1S/C19H32BrN/c1-16(2)10-12-21(13-11-17(3)4)15-19(14-20)18-8-6-5-7-9-18/h5-9,16-17,19H,10-15H2,1-4H3
InChIKeyKCOQSHNBIHRWCG-UHFFFAOYSA-N
MW354.38 g/mol
LogP5.56
Rot. Bonds10

About N-(3-bromo-2-phenylpropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine

N-(3-bromo-2-phenylpropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine (PubChem CID 107870804) has the molecular formula C19H32BrN and a molecular weight of 354.38 g/mol. Its IUPAC name is N-(3-bromo-2-phenylpropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine.

Molecular Properties

Compound NameN-(3-bromo-2-phenylpropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine
PubChem CID107870804
Molecular FormulaC19H32BrN
Molecular Weight354.38 g/mol
Exact Mass353.17
IUPAC NameN-(3-bromo-2-phenylpropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine
SMILESCC(C)CCN(CCC(C)C)CC(CBr)c1ccccc1
InChIInChI=1S/C19H32BrN/c1-16(2)10-12-21(13-11-17(3)4)15-19(14-20)18-8-6-5-7-9-18/h5-9,16-17,19H,10-15H2,1-4H3
InChIKeyKCOQSHNBIHRWCG-UHFFFAOYSA-N
XLogP5.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.38
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-phenylpropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine?
The IUPAC name of N-(3-bromo-2-phenylpropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine (CID 107870804) is N-(3-bromo-2-phenylpropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine.
What is the SMILES notation for N-(3-bromo-2-phenylpropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine?
The canonical SMILES for N-(3-bromo-2-phenylpropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine is CC(C)CCN(CCC(C)C)CC(CBr)c1ccccc1.
What is the InChIKey of N-(3-bromo-2-phenylpropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine?
The InChIKey is KCOQSHNBIHRWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BrN/c1-16(2)10-12-21(13-11-17(3)4)15-19(14-20)18-8-6-5-7-9-18/h5-9,16-17,19H,10-15H2,1-4H3.
What are the key properties of N-(3-bromo-2-phenylpropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine?
N-(3-bromo-2-phenylpropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine has a molecular weight of 354.38 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-phenylpropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine is sourced from PubChem (CID 107870804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).