N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;hydrochloride

C18H23Cl2NO — CID 5284441

IUPACN-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;hydrochloride
SMILESCC(COc1ccccc1)N(CCCl)Cc1ccccc1.Cl
InChIInChI=1S/C18H22ClNO.ClH/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17;/h2-11,16H,12-15H2,1H3;1H
InChIKeyVBCPVIWPDJVHAN-UHFFFAOYSA-N
MW340.29 g/mol
LogP4.62
Rot. Bonds8

About N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;hydrochloride

N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;hydrochloride (PubChem CID 5284441) has the molecular formula C18H23Cl2NO and a molecular weight of 340.29 g/mol. Its IUPAC name is N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;hydrochloride
PubChem CID5284441
Molecular FormulaC18H23Cl2NO
Molecular Weight340.29 g/mol
Exact Mass339.12
IUPAC NameN-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;hydrochloride
SMILESCC(COc1ccccc1)N(CCCl)Cc1ccccc1.Cl
InChIInChI=1S/C18H22ClNO.ClH/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17;/h2-11,16H,12-15H2,1H3;1H
InChIKeyVBCPVIWPDJVHAN-UHFFFAOYSA-N
XLogP4.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;hydrochloride?
The IUPAC name of N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;hydrochloride (CID 5284441) is N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;hydrochloride.
What is the SMILES notation for N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;hydrochloride?
The canonical SMILES for N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;hydrochloride is CC(COc1ccccc1)N(CCCl)Cc1ccccc1.Cl.
What is the InChIKey of N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;hydrochloride?
The InChIKey is VBCPVIWPDJVHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO.ClH/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17;/h2-11,16H,12-15H2,1H3;1H.
What are the key properties of N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;hydrochloride?
N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;hydrochloride has a molecular weight of 340.29 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;hydrochloride is sourced from PubChem (CID 5284441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).