5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-N-methylbenzamide

C12H17ClN2O3 — CID 168637155

IUPAC5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(NCC(O)CCl)ccc1OC
InChIInChI=1S/C12H17ClN2O3/c1-14-12(17)10-5-8(3-4-11(10)18-2)15-7-9(16)6-13/h3-5,9,15-16H,6-7H2,1-2H3,(H,14,17)
InChIKeyNUJUECSYOURQSV-UHFFFAOYSA-N
MW272.73 g/mol
LogP1.07
Rot. Bonds6

About 5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-N-methylbenzamide

5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-N-methylbenzamide (PubChem CID 168637155) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-N-methylbenzamide
PubChem CID168637155
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(NCC(O)CCl)ccc1OC
InChIInChI=1S/C12H17ClN2O3/c1-14-12(17)10-5-8(3-4-11(10)18-2)15-7-9(16)6-13/h3-5,9,15-16H,6-7H2,1-2H3,(H,14,17)
InChIKeyNUJUECSYOURQSV-UHFFFAOYSA-N
XLogP1.07
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxyphenoxy]acetate
CID 168637909
1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol
CID 168636388
1-chloro-3-(3-ethynyl-4-methoxyanilino)propan-2-ol
CID 168638664
N-[4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxyphenyl]-2-methoxyacetamide
CID 168636880
2-[(3-chloro-2-hydroxypropyl)amino]-N-(3,4-dimethoxyphenyl)benzamide
CID 168640663
N-[4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxyphenyl]-4-methoxybenzamide
CID 168638485
2-[(3-chloro-2-hydroxypropyl)amino]-N-methylbenzamide
CID 168640662
5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid
CID 168636677
3-[4-[(3-chloro-2-hydroxypropyl)amino]phenoxy]-N-methylbenzamide
CID 168639757
2-[4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
CID 168639306
2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid
CID 168638584
1-chloro-3-[3-chloro-4-(2,4-dimethylphenoxy)anilino]propan-2-ol
CID 168639426

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-N-methylbenzamide?
The IUPAC name of 5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-N-methylbenzamide (CID 168637155) is 5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-N-methylbenzamide.
What is the SMILES notation for 5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-N-methylbenzamide?
The canonical SMILES for 5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-N-methylbenzamide is CNC(=O)c1cc(NCC(O)CCl)ccc1OC.
What is the InChIKey of 5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-N-methylbenzamide?
The InChIKey is NUJUECSYOURQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-14-12(17)10-5-8(3-4-11(10)18-2)15-7-9(16)6-13/h3-5,9,15-16H,6-7H2,1-2H3,(H,14,17).
What are the key properties of 5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-N-methylbenzamide?
5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-N-methylbenzamide has a molecular weight of 272.73 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 168637155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).