N-(2-chloroethyl)-3-phenylpropan-1-amine;hydrochloride

C11H17Cl2N — CID 141396605

IUPACN-(2-chloroethyl)-3-phenylpropan-1-amine;hydrochloride
SMILESCl.ClCCNCCCc1ccccc1
InChIInChI=1S/C11H16ClN.ClH/c12-8-10-13-9-4-7-11-5-2-1-3-6-11;/h1-3,5-6,13H,4,7-10H2;1H
InChIKeyTUNHPFNYWQYVNB-UHFFFAOYSA-N
MW234.17 g/mol
LogP2.87
Rot. Bonds6

About N-(2-chloroethyl)-3-phenylpropan-1-amine;hydrochloride

N-(2-chloroethyl)-3-phenylpropan-1-amine;hydrochloride (PubChem CID 141396605) has the molecular formula C11H17Cl2N and a molecular weight of 234.17 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-phenylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-phenylpropan-1-amine;hydrochloride
PubChem CID141396605
Molecular FormulaC11H17Cl2N
Molecular Weight234.17 g/mol
Exact Mass233.07
IUPAC NameN-(2-chloroethyl)-3-phenylpropan-1-amine;hydrochloride
SMILESCl.ClCCNCCCc1ccccc1
InChIInChI=1S/C11H16ClN.ClH/c12-8-10-13-9-4-7-11-5-2-1-3-6-11;/h1-3,5-6,13H,4,7-10H2;1H
InChIKeyTUNHPFNYWQYVNB-UHFFFAOYSA-N
XLogP2.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 52.87
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

3-phenyl-N-(2-phenylethyl)propan-1-amine;hydrochloride
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N-(chloromethyl)-3-phenylpropan-1-amine
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N'-benzyl-N-(2-chloroethyl)hexane-1,6-diamine;dihydrochloride
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N-(2-bromoethyl)-3-phenylpropan-1-amine
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4-bromo-N-(3-phenylpropyl)butan-1-amine
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(E)-4-chloro-N-(3-phenylpropyl)but-2-en-1-amine
CID 81429531
N-(3-phenylpropyl)undecan-1-amine
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2-chloro-N-(3-phenylpropyl)propan-1-amine
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N-(3-methoxypropyl)-3-phenylpropan-1-amine
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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3-phenylpropan-1-amine;hydrochloride?
The IUPAC name of N-(2-chloroethyl)-3-phenylpropan-1-amine;hydrochloride (CID 141396605) is N-(2-chloroethyl)-3-phenylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-(2-chloroethyl)-3-phenylpropan-1-amine;hydrochloride?
The canonical SMILES for N-(2-chloroethyl)-3-phenylpropan-1-amine;hydrochloride is Cl.ClCCNCCCc1ccccc1.
What is the InChIKey of N-(2-chloroethyl)-3-phenylpropan-1-amine;hydrochloride?
The InChIKey is TUNHPFNYWQYVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN.ClH/c12-8-10-13-9-4-7-11-5-2-1-3-6-11;/h1-3,5-6,13H,4,7-10H2;1H.
What are the key properties of N-(2-chloroethyl)-3-phenylpropan-1-amine;hydrochloride?
N-(2-chloroethyl)-3-phenylpropan-1-amine;hydrochloride has a molecular weight of 234.17 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3-phenylpropan-1-amine;hydrochloride is sourced from PubChem (CID 141396605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).