2-[2-(benzylamino)propoxy]acetyl chloride

C12H16ClNO2 — CID 87186866

IUPAC2-[2-(benzylamino)propoxy]acetyl chloride
SMILESCC(COCC(=O)Cl)NCc1ccccc1
InChIInChI=1S/C12H16ClNO2/c1-10(8-16-9-12(13)15)14-7-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3
InChIKeyGZIBHSQEMPHVSL-UHFFFAOYSA-N
MW241.72 g/mol
LogP1.95
Rot. Bonds7

About 2-[2-(benzylamino)propoxy]acetyl chloride

2-[2-(benzylamino)propoxy]acetyl chloride (PubChem CID 87186866) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-[2-(benzylamino)propoxy]acetyl chloride.

Molecular Properties

Compound Name2-[2-(benzylamino)propoxy]acetyl chloride
PubChem CID87186866
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name2-[2-(benzylamino)propoxy]acetyl chloride
SMILESCC(COCC(=O)Cl)NCc1ccccc1
InChIInChI=1S/C12H16ClNO2/c1-10(8-16-9-12(13)15)14-7-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3
InChIKeyGZIBHSQEMPHVSL-UHFFFAOYSA-N
XLogP1.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(benzylamino)propanoyl chloride
CID 166639498
methyl 3-(benzylamino)butanoate
CID 13416927
5-(benzylamino)hexan-3-one
CID 10998159
methyl 3-(benzylamino)-4-methylpentanoate
CID 11333802
(2S)-N-benzyl-4-chlorobutan-2-amine
CID 10776031
N-benzyl-4-chlorobutan-2-amine
CID 85264317
N-benzyl-4,4-dichlorobutan-2-amine
CID 162493357
methyl 4-[(2S)-2-(benzylamino)propoxy]-3-chlorobenzoate
CID 90732023
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
dimethyl 2-(benzylamino)propanedioate
CID 562185
ethyl 3-[[(2R)-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 175699812
2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid
CID 17211434

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzylamino)propoxy]acetyl chloride?
The IUPAC name of 2-[2-(benzylamino)propoxy]acetyl chloride (CID 87186866) is 2-[2-(benzylamino)propoxy]acetyl chloride.
What is the SMILES notation for 2-[2-(benzylamino)propoxy]acetyl chloride?
The canonical SMILES for 2-[2-(benzylamino)propoxy]acetyl chloride is CC(COCC(=O)Cl)NCc1ccccc1.
What is the InChIKey of 2-[2-(benzylamino)propoxy]acetyl chloride?
The InChIKey is GZIBHSQEMPHVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-10(8-16-9-12(13)15)14-7-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3.
What are the key properties of 2-[2-(benzylamino)propoxy]acetyl chloride?
2-[2-(benzylamino)propoxy]acetyl chloride has a molecular weight of 241.72 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzylamino)propoxy]acetyl chloride is sourced from PubChem (CID 87186866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).