1-(benzylamino)-3-chloropropan-2-one

C10H12ClNO — CID 91104942

IUPAC1-(benzylamino)-3-chloropropan-2-one
SMILESO=C(CCl)CNCc1ccccc1
InChIInChI=1S/C10H12ClNO/c11-6-10(13)8-12-7-9-4-2-1-3-5-9/h1-5,12H,6-8H2
InChIKeyCSCWJBRMTITTBI-UHFFFAOYSA-N
MW197.66 g/mol
LogP1.58
Rot. Bonds5

About 1-(benzylamino)-3-chloropropan-2-one

1-(benzylamino)-3-chloropropan-2-one (PubChem CID 91104942) has the molecular formula C10H12ClNO and a molecular weight of 197.66 g/mol. Its IUPAC name is 1-(benzylamino)-3-chloropropan-2-one.

Molecular Properties

Compound Name1-(benzylamino)-3-chloropropan-2-one
PubChem CID91104942
Molecular FormulaC10H12ClNO
Molecular Weight197.66 g/mol
Exact Mass197.06
IUPAC Name1-(benzylamino)-3-chloropropan-2-one
SMILESO=C(CCl)CNCc1ccccc1
InChIInChI=1S/C10H12ClNO/c11-6-10(13)8-12-7-9-4-2-1-3-5-9/h1-5,12H,6-8H2
InChIKeyCSCWJBRMTITTBI-UHFFFAOYSA-N
XLogP1.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 10857021
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2-(benzylamino)-N-(2-methoxyethyl)acetamide
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CID 134891697

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-3-chloropropan-2-one?
The IUPAC name of 1-(benzylamino)-3-chloropropan-2-one (CID 91104942) is 1-(benzylamino)-3-chloropropan-2-one.
What is the SMILES notation for 1-(benzylamino)-3-chloropropan-2-one?
The canonical SMILES for 1-(benzylamino)-3-chloropropan-2-one is O=C(CCl)CNCc1ccccc1.
What is the InChIKey of 1-(benzylamino)-3-chloropropan-2-one?
The InChIKey is CSCWJBRMTITTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO/c11-6-10(13)8-12-7-9-4-2-1-3-5-9/h1-5,12H,6-8H2.
What are the key properties of 1-(benzylamino)-3-chloropropan-2-one?
1-(benzylamino)-3-chloropropan-2-one has a molecular weight of 197.66 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-3-chloropropan-2-one is sourced from PubChem (CID 91104942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).