2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate

C14H20ClNO3 — CID 168636561

IUPAC2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate
SMILESCC(C)COC(=O)c1ccccc1NCC(O)CCl
InChIInChI=1S/C14H20ClNO3/c1-10(2)9-19-14(18)12-5-3-4-6-13(12)16-8-11(17)7-15/h3-6,10-11,16-17H,7-9H2,1-2H3
InChIKeyWVFNZJPYASYTLL-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.51
Rot. Bonds7

About 2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate

2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate (PubChem CID 168636561) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate
PubChem CID168636561
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate
SMILESCC(C)COC(=O)c1ccccc1NCC(O)CCl
InChIInChI=1S/C14H20ClNO3/c1-10(2)9-19-14(18)12-5-3-4-6-13(12)16-8-11(17)7-15/h3-6,10-11,16-17H,7-9H2,1-2H3
InChIKeyWVFNZJPYASYTLL-UHFFFAOYSA-N
XLogP2.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.51
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

2-methylpropyl 2-(2-methylpropylamino)benzoate
CID 19428899
ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate
CID 168636432
2-[(3-chloro-2-hydroxypropyl)amino]-N-methylbenzamide
CID 168640662
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151
methyl 2-(2-hydroxypropylamino)benzoate
CID 13220321
2-methoxyethyl N-[[2-[(3-chloro-2-hydroxypropyl)amino]benzoyl]amino]carbamate
CID 168639683
[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone
CID 168640456
methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate
CID 168639894
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-fluorophenyl)methanone
CID 168640641
2-[(3-chloro-2-hydroxypropyl)amino]-N-(3-ethoxypropyl)benzamide
CID 168639161
1-[2-(N-anilino-C-methylcarbonimidoyl)anilino]-3-chloropropan-2-ol
CID 168640514

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate?
The IUPAC name of 2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate (CID 168636561) is 2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate.
What is the SMILES notation for 2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate?
The canonical SMILES for 2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate is CC(C)COC(=O)c1ccccc1NCC(O)CCl.
What is the InChIKey of 2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate?
The InChIKey is WVFNZJPYASYTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-10(2)9-19-14(18)12-5-3-4-6-13(12)16-8-11(17)7-15/h3-6,10-11,16-17H,7-9H2,1-2H3.
What are the key properties of 2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate?
2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate has a molecular weight of 285.77 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate is sourced from PubChem (CID 168636561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).