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

C18H22ClNO — CID 4768

💊View drug profile → phenoxybenzamine
IUPACN-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine
SMILESCC(COc1ccccc1)N(CCCl)Cc1ccccc1
InChIInChI=1S/C18H22ClNO/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
InChIKeyQZVCTJOXCFMACW-UHFFFAOYSA-N
MW303.83 g/mol
LogP4.19
Rot. Bonds8

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

N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine (PubChem CID 4768) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine.

Molecular Properties

Compound NameN-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine
PubChem CID4768
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine
SMILESCC(COc1ccccc1)N(CCCl)Cc1ccccc1
InChIInChI=1S/C18H22ClNO/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
InChIKeyQZVCTJOXCFMACW-UHFFFAOYSA-N
XLogP4.19
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Phenoxybenzamine Hydrochloride
CID 5284441
Bephenium
CID 19667
Benproperine
CID 2326
Dibenzyline
CID 6141
(S)-Phenoxybenzamine
CID 6603727
Benzyl-(2-phenoxy-ethyl)-amine
CID 20256387
Ammonium, benzyldiethyl(2-(p-styrylphenoxy)ethyl)-, bromide
CID 6434847
N-benzyl-N-ethyl-3-(2-methoxyphenyl)-2-propen-1-amine
CID 783682
N-benzyl-4-(4-methoxyphenyl)-N-methyl-2-butanamine
CID 2846452
N-benzyl-3-(2-sec-butylphenoxy)-N-methyl-1-propanamine
CID 2936074
N-(4-chlorobenzyl)-2-(3,5-dimethylphenoxy)-N-(2-methoxyethyl)-1-ethanamine
CID 3820943
N-benzyl-N-butyl-3-(2-methoxyphenyl)-2-propen-1-amine
CID 5721711

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine?
The IUPAC name of N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine (CID 4768) is N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine.
What is the SMILES notation for N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine?
The canonical SMILES for N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine is CC(COc1ccccc1)N(CCCl)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine?
The InChIKey is QZVCTJOXCFMACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/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.
What are the key properties of N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine?
N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine has a molecular weight of 303.83 g/mol, XLogP of 4.19, 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 is sourced from PubChem (CID 4768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).