(2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate

C16H13ClN2O2 — CID 102669579

IUPAC(2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate
SMILESCc1c(N)cccc1C(=O)OCc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H13ClN2O2/c1-10-13(3-2-4-15(10)19)16(20)21-9-12-6-5-11(8-18)7-14(12)17/h2-7H,9,19H2,1H3
InChIKeyGZUGQYAJHCHYNT-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.46
Rot. Bonds3

About (2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate

(2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate (PubChem CID 102669579) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate
PubChem CID102669579
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name(2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate
SMILESCc1c(N)cccc1C(=O)OCc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H13ClN2O2/c1-10-13(3-2-4-15(10)19)16(20)21-9-12-6-5-11(8-18)7-14(12)17/h2-7H,9,19H2,1H3
InChIKeyGZUGQYAJHCHYNT-UHFFFAOYSA-N
XLogP3.46
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-cyanophenyl)methyl 4-amino-2-chlorobenzoate
CID 102669571
(2-chloro-4-cyanophenyl)methyl 3-amino-5-methylbenzoate
CID 102669615
3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid
CID 102663377
(2-chloro-4-cyanophenyl)methyl 3-amino-4-bromobenzoate
CID 102669563
(4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate
CID 114485160
3-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid
CID 102666745
(3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate
CID 103040739
(4-cyano-2-methylphenyl)methyl 2-amino-5-methylbenzoate
CID 114485188
3-chloro-2-[(4-cyano-2-methylphenyl)methoxy]benzoic acid
CID 114482412
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776
(2,4-dichlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 2578182
4-[2-(2-aminophenyl)ethoxymethyl]-3-chlorobenzonitrile
CID 102902381

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate?
The IUPAC name of (2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate (CID 102669579) is (2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate.
What is the SMILES notation for (2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate?
The canonical SMILES for (2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate is Cc1c(N)cccc1C(=O)OCc1ccc(C#N)cc1Cl.
What is the InChIKey of (2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate?
The InChIKey is GZUGQYAJHCHYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-10-13(3-2-4-15(10)19)16(20)21-9-12-6-5-11(8-18)7-14(12)17/h2-7H,9,19H2,1H3.
What are the key properties of (2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate?
(2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate has a molecular weight of 300.75 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate is sourced from PubChem (CID 102669579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).