methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate

C17H18ClNO3 — CID 168639894

IUPACmethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate
SMILESCOC(=O)c1cccc(NCC(O)CCl)c1-c1ccccc1
InChIInChI=1S/C17H18ClNO3/c1-22-17(21)14-8-5-9-15(19-11-13(20)10-18)16(14)12-6-3-2-4-7-12/h2-9,13,19-20H,10-11H2,1H3
InChIKeyMNUFVPGZDFSWJS-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.15
Rot. Bonds6

About methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate

methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate (PubChem CID 168639894) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate
PubChem CID168639894
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Namemethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate
SMILESCOC(=O)c1cccc(NCC(O)CCl)c1-c1ccccc1
InChIInChI=1S/C17H18ClNO3/c1-22-17(21)14-8-5-9-15(19-11-13(20)10-18)16(14)12-6-3-2-4-7-12/h2-9,13,19-20H,10-11H2,1H3
InChIKeyMNUFVPGZDFSWJS-UHFFFAOYSA-N
XLogP3.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate
CID 168581543
ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate
CID 168636432
2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate
CID 168636561
2-[(3-chloro-2-hydroxypropyl)amino]-N-methylbenzamide
CID 168640662
methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate
CID 168597109
methyl 2-(2-hydroxypropylamino)benzoate
CID 13220321
methyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate
CID 168639740
1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione
CID 3142375
2-[(3-chloro-2-hydroxypropyl)amino]-N-(3,4-dimethoxyphenyl)benzamide
CID 168640663
2-methoxyethyl N-[[2-[(3-chloro-2-hydroxypropyl)amino]benzoyl]amino]carbamate
CID 168639683
3-[(3-chloro-2-hydroxypropyl)amino]-N-(2-methoxyethyl)-2-methylbenzamide
CID 168637570
[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone
CID 168640456

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate?
The IUPAC name of methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate (CID 168639894) is methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate.
What is the SMILES notation for methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate?
The canonical SMILES for methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate is COC(=O)c1cccc(NCC(O)CCl)c1-c1ccccc1.
What is the InChIKey of methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate?
The InChIKey is MNUFVPGZDFSWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-22-17(21)14-8-5-9-15(19-11-13(20)10-18)16(14)12-6-3-2-4-7-12/h2-9,13,19-20H,10-11H2,1H3.
What are the key properties of methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate?
methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate has a molecular weight of 319.79 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate is sourced from PubChem (CID 168639894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).