1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine

C18H22BrN — CID 15061898

IUPAC1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine
SMILESCC(Cc1ccc(Br)cc1)NCCCc1ccccc1
InChIInChI=1S/C18H22BrN/c1-15(14-17-9-11-18(19)12-10-17)20-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,15,20H,5,8,13-14H2,1H3
InChIKeyTWSHNGSMVLDKOH-UHFFFAOYSA-N
MW332.29 g/mol
LogP4.60
Rot. Bonds7

About 1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine

1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine (PubChem CID 15061898) has the molecular formula C18H22BrN and a molecular weight of 332.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine
PubChem CID15061898
Molecular FormulaC18H22BrN
Molecular Weight332.29 g/mol
Exact Mass331.09
IUPAC Name1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine
SMILESCC(Cc1ccc(Br)cc1)NCCCc1ccccc1
InChIInChI=1S/C18H22BrN/c1-15(14-17-9-11-18(19)12-10-17)20-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,15,20H,5,8,13-14H2,1H3
InChIKeyTWSHNGSMVLDKOH-UHFFFAOYSA-N
XLogP4.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine?
The IUPAC name of 1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine (CID 15061898) is 1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine.
What is the SMILES notation for 1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine?
The canonical SMILES for 1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine is CC(Cc1ccc(Br)cc1)NCCCc1ccccc1.
What is the InChIKey of 1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine?
The InChIKey is TWSHNGSMVLDKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN/c1-15(14-17-9-11-18(19)12-10-17)20-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,15,20H,5,8,13-14H2,1H3.
What are the key properties of 1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine?
1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine has a molecular weight of 332.29 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine is sourced from PubChem (CID 15061898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).