[5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone

C17H16ClNO — CID 526490

IUPAC[5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1NCC1CC1
InChIInChI=1S/C17H16ClNO/c18-14-8-9-16(19-11-12-6-7-12)15(10-14)17(20)13-4-2-1-3-5-13/h1-5,8-10,12,19H,6-7,11H2
InChIKeyWCRKZICZCPHVAB-UHFFFAOYSA-N
MW285.77 g/mol
LogP4.39
Rot. Bonds5

About [5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone

[5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone (PubChem CID 526490) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is [5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone
PubChem CID526490
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name[5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1NCC1CC1
InChIInChI=1S/C17H16ClNO/c18-14-8-9-16(19-11-12-6-7-12)15(10-14)17(20)13-4-2-1-3-5-13/h1-5,8-10,12,19H,6-7,11H2
InChIKeyWCRKZICZCPHVAB-UHFFFAOYSA-N
XLogP4.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclopropylmethylamino)-5-methylphenyl]-phenylmethanone
CID 163846803
[5-chloro-2-(cyclopropylamino)phenyl]-phenylmethanone
CID 14598884
2-(2-benzoyl-4-chloroanilino)acetate
CID 4162627
[5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone
CID 528283
[5-chloro-2-(methoxyamino)phenyl]-phenylmethanone
CID 145356956
N-(2-benzoyl-4-chlorophenyl)-2-iodoacetamide
CID 12500538
cis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40548385
[5-chloro-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone;hydrochloride
CID 162143161
[5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone
CID 168580354
methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 7986996
5-chloro-N-(cyclopropylmethyl)-2-(ethylamino)benzamide
CID 62173260
5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid
CID 62132347

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone?
The IUPAC name of [5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone (CID 526490) is [5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone.
What is the SMILES notation for [5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone?
The canonical SMILES for [5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone is O=C(c1ccccc1)c1cc(Cl)ccc1NCC1CC1.
What is the InChIKey of [5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone?
The InChIKey is WCRKZICZCPHVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c18-14-8-9-16(19-11-12-6-7-12)15(10-14)17(20)13-4-2-1-3-5-13/h1-5,8-10,12,19H,6-7,11H2.
What are the key properties of [5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone?
[5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone has a molecular weight of 285.77 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone is sourced from PubChem (CID 526490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).