2-[benzyl(methyl)amino]propyl carbonochloridate

C12H16ClNO2 — CID 22165929

IUPAC2-[benzyl(methyl)amino]propyl carbonochloridate
SMILESCC(COC(=O)Cl)N(C)Cc1ccccc1
InChIInChI=1S/C12H16ClNO2/c1-10(9-16-12(13)15)14(2)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyMLTBJWWVWDKVQD-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.88
Rot. Bonds5

About 2-[benzyl(methyl)amino]propyl carbonochloridate

2-[benzyl(methyl)amino]propyl carbonochloridate (PubChem CID 22165929) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]propyl carbonochloridate.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]propyl carbonochloridate
PubChem CID22165929
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name2-[benzyl(methyl)amino]propyl carbonochloridate
SMILESCC(COC(=O)Cl)N(C)Cc1ccccc1
InChIInChI=1S/C12H16ClNO2/c1-10(9-16-12(13)15)14(2)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyMLTBJWWVWDKVQD-UHFFFAOYSA-N
XLogP2.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate
CID 162687102
methyl (3R)-3-[benzyl(methyl)amino]butanoate
CID 11680162
3-[benzyl(methyl)amino]butanehydrazide
CID 63568867
N-benzyl-N-methylbutan-2-amine
CID 15496809
methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513
2-[benzyl(methyl)amino]butyl carbamate
CID 174859900
N-benzyl-N-methyl-1-phenylpropan-2-amine
CID 2341
(2R)-N-benzyl-N-methyl-1-[(S)-methylsulfinyl]propan-2-amine
CID 124594306
methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
CID 121010319
N-[2-[benzyl(methyl)amino]propyl]-2-sulfanylacetamide
CID 131141172
(1S)-N-benzyl-N-methyl-1-phenylethanamine
CID 122522292
(2S)-2-amino-N-[2-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide
CID 119885709

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]propyl carbonochloridate?
The IUPAC name of 2-[benzyl(methyl)amino]propyl carbonochloridate (CID 22165929) is 2-[benzyl(methyl)amino]propyl carbonochloridate.
What is the SMILES notation for 2-[benzyl(methyl)amino]propyl carbonochloridate?
The canonical SMILES for 2-[benzyl(methyl)amino]propyl carbonochloridate is CC(COC(=O)Cl)N(C)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(methyl)amino]propyl carbonochloridate?
The InChIKey is MLTBJWWVWDKVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-10(9-16-12(13)15)14(2)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 2-[benzyl(methyl)amino]propyl carbonochloridate?
2-[benzyl(methyl)amino]propyl carbonochloridate has a molecular weight of 241.72 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]propyl carbonochloridate is sourced from PubChem (CID 22165929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).