methyl 2-amino-3-(heptan-2-ylamino)benzoate

C15H24N2O2 — CID 113332721

IUPACmethyl 2-amino-3-(heptan-2-ylamino)benzoate
SMILESCCCCCC(C)Nc1cccc(C(=O)OC)c1N
InChIInChI=1S/C15H24N2O2/c1-4-5-6-8-11(2)17-13-10-7-9-12(14(13)16)15(18)19-3/h7,9-11,17H,4-6,8,16H2,1-3H3
InChIKeyRWVNARKZBOVRGZ-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.44
Rot. Bonds7

About methyl 2-amino-3-(heptan-2-ylamino)benzoate

methyl 2-amino-3-(heptan-2-ylamino)benzoate (PubChem CID 113332721) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is methyl 2-amino-3-(heptan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(heptan-2-ylamino)benzoate
PubChem CID113332721
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Namemethyl 2-amino-3-(heptan-2-ylamino)benzoate
SMILESCCCCCC(C)Nc1cccc(C(=O)OC)c1N
InChIInChI=1S/C15H24N2O2/c1-4-5-6-8-11(2)17-13-10-7-9-12(14(13)16)15(18)19-3/h7,9-11,17H,4-6,8,16H2,1-3H3
InChIKeyRWVNARKZBOVRGZ-UHFFFAOYSA-N
XLogP3.44
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 115545216
methyl 2-[[(2R)-octan-2-yl]amino]benzoate
CID 93257053
methyl 2-(hexan-2-ylamino)benzoate
CID 43774536
methyl 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoate
CID 115545394
2-amino-3-(pentan-2-ylamino)benzamide
CID 115544249
2-amino-3-(pentan-2-ylamino)benzoic acid
CID 115544247
methyl 2-(heptan-2-ylamino)-5-methylbenzoate
CID 43679128
3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine
CID 61464315
2-amino-3-[5-(diethylamino)pentan-2-ylamino]benzamide
CID 115544390
ethyl 2-(hexan-2-ylamino)benzoate
CID 43774647
methyl 5-fluoro-2-(heptan-2-ylamino)benzoate
CID 43735422
methyl 2-amino-3-(1-phenylethylamino)benzoate
CID 115544214

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(heptan-2-ylamino)benzoate?
The IUPAC name of methyl 2-amino-3-(heptan-2-ylamino)benzoate (CID 113332721) is methyl 2-amino-3-(heptan-2-ylamino)benzoate.
What is the SMILES notation for methyl 2-amino-3-(heptan-2-ylamino)benzoate?
The canonical SMILES for methyl 2-amino-3-(heptan-2-ylamino)benzoate is CCCCCC(C)Nc1cccc(C(=O)OC)c1N.
What is the InChIKey of methyl 2-amino-3-(heptan-2-ylamino)benzoate?
The InChIKey is RWVNARKZBOVRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-4-5-6-8-11(2)17-13-10-7-9-12(14(13)16)15(18)19-3/h7,9-11,17H,4-6,8,16H2,1-3H3.
What are the key properties of methyl 2-amino-3-(heptan-2-ylamino)benzoate?
methyl 2-amino-3-(heptan-2-ylamino)benzoate has a molecular weight of 264.37 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(heptan-2-ylamino)benzoate is sourced from PubChem (CID 113332721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).