N-(3-chloropropyl)-1-phenylpropan-2-amine

C12H18ClN — CID 21777

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IUPACN-(3-chloropropyl)-1-phenylpropan-2-amine
SMILESCC(Cc1ccccc1)NCCCCl
InChIInChI=1S/C12H18ClN/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3
InChIKeyXXVROGAVTTXONC-UHFFFAOYSA-N
MW211.74 g/mol
LogP2.84
Rot. Bonds6

About N-(3-chloropropyl)-1-phenylpropan-2-amine

N-(3-chloropropyl)-1-phenylpropan-2-amine (PubChem CID 21777) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is N-(3-chloropropyl)-1-phenylpropan-2-amine.

Molecular Properties

Compound NameN-(3-chloropropyl)-1-phenylpropan-2-amine
PubChem CID21777
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC NameN-(3-chloropropyl)-1-phenylpropan-2-amine
SMILESCC(Cc1ccccc1)NCCCCl
InChIInChI=1S/C12H18ClN/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3
InChIKeyXXVROGAVTTXONC-UHFFFAOYSA-N
XLogP2.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Mephentermine
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Dexfenfluramine
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Levmetamfetamine
CID 36604
(-)-Amphetamine
CID 32893
N-Methylbenzeneethanamine
CID 11503
(+)-Fenfluramine hydrochloride
CID 66264
(+)-Methamphetamine hydrochloride
CID 66124
(1-Phenylpropan-2-yl)(prop-2-yn-1-yl)amine
CID 200718

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-1-phenylpropan-2-amine?
The IUPAC name of N-(3-chloropropyl)-1-phenylpropan-2-amine (CID 21777) is N-(3-chloropropyl)-1-phenylpropan-2-amine.
What is the SMILES notation for N-(3-chloropropyl)-1-phenylpropan-2-amine?
The canonical SMILES for N-(3-chloropropyl)-1-phenylpropan-2-amine is CC(Cc1ccccc1)NCCCCl.
What is the InChIKey of N-(3-chloropropyl)-1-phenylpropan-2-amine?
The InChIKey is XXVROGAVTTXONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3.
What are the key properties of N-(3-chloropropyl)-1-phenylpropan-2-amine?
N-(3-chloropropyl)-1-phenylpropan-2-amine has a molecular weight of 211.74 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-1-phenylpropan-2-amine is sourced from PubChem (CID 21777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).