methyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate

C16H25ClN2O2 — CID 106028412

IUPACmethyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate
SMILESCCCCC(CCC)Nc1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C16H25ClN2O2/c1-4-6-8-12(7-5-2)19-15-13(16(20)21-3)9-11(18)10-14(15)17/h9-10,12,19H,4-8,18H2,1-3H3
InChIKeyDUVGPEMIIPCJDQ-UHFFFAOYSA-N
MW312.84 g/mol
LogP4.48
Rot. Bonds8

About methyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate

methyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate (PubChem CID 106028412) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate
PubChem CID106028412
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Namemethyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate
SMILESCCCCC(CCC)Nc1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C16H25ClN2O2/c1-4-6-8-12(7-5-2)19-15-13(16(20)21-3)9-11(18)10-14(15)17/h9-10,12,19H,4-8,18H2,1-3H3
InChIKeyDUVGPEMIIPCJDQ-UHFFFAOYSA-N
XLogP4.48
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid
CID 106028465
ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate
CID 107195614
methyl 5-amino-3-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzoate
CID 107194963
methyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate
CID 107196839
methyl 5-amino-3-chloro-2-pentoxybenzoate
CID 107197652
5-amino-3-chloro-2-(1-methoxybutan-2-ylamino)benzoic acid
CID 107196039
methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 107196914
methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
CID 107195444
methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate
CID 63451582
ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate
CID 107196678
methyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate
CID 107194299
methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate
CID 107196135

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate (CID 106028412) is methyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate is CCCCC(CCC)Nc1c(Cl)cc(N)cc1C(=O)OC.
What is the InChIKey of methyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate?
The InChIKey is DUVGPEMIIPCJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-4-6-8-12(7-5-2)19-15-13(16(20)21-3)9-11(18)10-14(15)17/h9-10,12,19H,4-8,18H2,1-3H3.
What are the key properties of methyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate?
methyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate has a molecular weight of 312.84 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate is sourced from PubChem (CID 106028412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).