methyl 4-chloro-3-(nonan-2-ylamino)benzoate

C17H26ClNO2 — CID 43714755

IUPACmethyl 4-chloro-3-(nonan-2-ylamino)benzoate
SMILESCCCCCCCC(C)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C17H26ClNO2/c1-4-5-6-7-8-9-13(2)19-16-12-14(17(20)21-3)10-11-15(16)18/h10-13,19H,4-9H2,1-3H3
InChIKeyVPYRHYSXRSBYCQ-UHFFFAOYSA-N
MW311.85 g/mol
LogP5.29
Rot. Bonds9

About methyl 4-chloro-3-(nonan-2-ylamino)benzoate

methyl 4-chloro-3-(nonan-2-ylamino)benzoate (PubChem CID 43714755) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is methyl 4-chloro-3-(nonan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-(nonan-2-ylamino)benzoate
PubChem CID43714755
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Namemethyl 4-chloro-3-(nonan-2-ylamino)benzoate
SMILESCCCCCCCC(C)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C17H26ClNO2/c1-4-5-6-7-8-9-13(2)19-16-12-14(17(20)21-3)10-11-15(16)18/h10-13,19H,4-9H2,1-3H3
InChIKeyVPYRHYSXRSBYCQ-UHFFFAOYSA-N
XLogP5.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.85
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-3-(octan-2-ylamino)benzoate
CID 43680521
methyl 4-fluoro-3-(nonan-2-ylamino)benzoate
CID 43684456
methyl 4-chloro-3-(3-methylpentan-2-ylamino)benzoate
CID 43714697
methyl 4-chloro-3-(pentan-3-ylamino)benzoate
CID 43714787
2-chloro-5-methylsulfonyl-N-nonan-2-ylaniline
CID 43682127
methyl 2-[[(2R)-octan-2-yl]amino]benzoate
CID 93257053
2-chloro-5-nitro-N-octan-2-ylaniline
CID 43718899
ethyl 3-bromo-4-(octan-2-ylamino)benzoate
CID 63431032
methyl 2-(heptan-2-ylamino)-5-methylbenzoate
CID 43679128
3-chloro-4-(hexan-2-ylamino)benzoic acid
CID 55223457
methyl 5-fluoro-2-(heptan-2-ylamino)benzoate
CID 43735422
3-methyl-4-(nonan-2-ylamino)benzoic acid
CID 43736082

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(nonan-2-ylamino)benzoate?
The IUPAC name of methyl 4-chloro-3-(nonan-2-ylamino)benzoate (CID 43714755) is methyl 4-chloro-3-(nonan-2-ylamino)benzoate.
What is the SMILES notation for methyl 4-chloro-3-(nonan-2-ylamino)benzoate?
The canonical SMILES for methyl 4-chloro-3-(nonan-2-ylamino)benzoate is CCCCCCCC(C)Nc1cc(C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 4-chloro-3-(nonan-2-ylamino)benzoate?
The InChIKey is VPYRHYSXRSBYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-4-5-6-7-8-9-13(2)19-16-12-14(17(20)21-3)10-11-15(16)18/h10-13,19H,4-9H2,1-3H3.
What are the key properties of methyl 4-chloro-3-(nonan-2-ylamino)benzoate?
methyl 4-chloro-3-(nonan-2-ylamino)benzoate has a molecular weight of 311.85 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-(nonan-2-ylamino)benzoate is sourced from PubChem (CID 43714755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).