[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone

C17H18ClNO2 — CID 168640456

IUPAC[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccccc2NCC(O)CCl)cc1
InChIInChI=1S/C17H18ClNO2/c1-12-6-8-13(9-7-12)17(21)15-4-2-3-5-16(15)19-11-14(20)10-18/h2-9,14,19-20H,10-11H2,1H3
InChIKeyWDYIOPNCXUCJCK-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.24
Rot. Bonds6

About [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone

[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone (PubChem CID 168640456) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone
PubChem CID168640456
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccccc2NCC(O)CCl)cc1
InChIInChI=1S/C17H18ClNO2/c1-12-6-8-13(9-7-12)17(21)15-4-2-3-5-16(15)19-11-14(20)10-18/h2-9,14,19-20H,10-11H2,1H3
InChIKeyWDYIOPNCXUCJCK-UHFFFAOYSA-N
XLogP3.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-fluorophenyl)methanone
CID 168640641
2-[(3-chloro-2-hydroxypropyl)amino]-N-methylbenzamide
CID 168640662
2-(2-benzoylanilino)-1-(4-methylphenyl)ethanone
CID 110825945
2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate
CID 168636561
[2-(ethylamino)phenyl]-phenylmethanone
CID 3661027
ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate
CID 168636432
N-[2-[(3-chloro-2-hydroxypropyl)amino]-4-methylphenyl]acetamide
CID 168636852
2-methoxyethyl N-[[2-[(3-chloro-2-hydroxypropyl)amino]benzoyl]amino]carbamate
CID 168639683
[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 168639993
[2-(2-benzoylanilino)-2-oxoethyl] 4-methylbenzoate
CID 7695978
methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate
CID 168639894
(2-methylphenyl)-(4-methylphenyl)methanone
CID 6613295

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone?
The IUPAC name of [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone (CID 168640456) is [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccccc2NCC(O)CCl)cc1.
What is the InChIKey of [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone?
The InChIKey is WDYIOPNCXUCJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-12-6-8-13(9-7-12)17(21)15-4-2-3-5-16(15)19-11-14(20)10-18/h2-9,14,19-20H,10-11H2,1H3.
What are the key properties of [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone?
[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone has a molecular weight of 303.79 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 168640456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).