1-(3,4-dichlorophenyl)-N-(3-phenylpropyl)propan-2-amine

C18H21Cl2N — CID 15061899

IUPAC1-(3,4-dichlorophenyl)-N-(3-phenylpropyl)propan-2-amine
SMILESCC(Cc1ccc(Cl)c(Cl)c1)NCCCc1ccccc1
InChIInChI=1S/C18H21Cl2N/c1-14(12-16-9-10-17(19)18(20)13-16)21-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,13-14,21H,5,8,11-12H2,1H3
InChIKeyKSXRUVUAKCZJMP-UHFFFAOYSA-N
MW322.28 g/mol
LogP5.15
Rot. Bonds7

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

1-(3,4-dichlorophenyl)-N-(3-phenylpropyl)propan-2-amine (PubChem CID 15061899) has the molecular formula C18H21Cl2N and a molecular weight of 322.28 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-(3-phenylpropyl)propan-2-amine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-(3-phenylpropyl)propan-2-amine
PubChem CID15061899
Molecular FormulaC18H21Cl2N
Molecular Weight322.28 g/mol
Exact Mass321.11
IUPAC Name1-(3,4-dichlorophenyl)-N-(3-phenylpropyl)propan-2-amine
SMILESCC(Cc1ccc(Cl)c(Cl)c1)NCCCc1ccccc1
InChIInChI=1S/C18H21Cl2N/c1-14(12-16-9-10-17(19)18(20)13-16)21-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,13-14,21H,5,8,11-12H2,1H3
InChIKeyKSXRUVUAKCZJMP-UHFFFAOYSA-N
XLogP5.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.28
LogP ≤ 55.15
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-(3,4-dichlorophenyl)-N-(3-phenylpropyl)propan-2-amine?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-(3-phenylpropyl)propan-2-amine (CID 15061899) is 1-(3,4-dichlorophenyl)-N-(3-phenylpropyl)propan-2-amine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-(3-phenylpropyl)propan-2-amine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-(3-phenylpropyl)propan-2-amine is CC(Cc1ccc(Cl)c(Cl)c1)NCCCc1ccccc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-(3-phenylpropyl)propan-2-amine?
The InChIKey is KSXRUVUAKCZJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N/c1-14(12-16-9-10-17(19)18(20)13-16)21-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,13-14,21H,5,8,11-12H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-N-(3-phenylpropyl)propan-2-amine?
1-(3,4-dichlorophenyl)-N-(3-phenylpropyl)propan-2-amine has a molecular weight of 322.28 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-(3-phenylpropyl)propan-2-amine is sourced from PubChem (CID 15061899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).