hexyl 2-amino-5-(4-aminoanilino)benzoate

C19H25N3O2 — CID 142593390

IUPAChexyl 2-amino-5-(4-aminoanilino)benzoate
SMILESCCCCCCOC(=O)c1cc(Nc2ccc(N)cc2)ccc1N
InChIInChI=1S/C19H25N3O2/c1-2-3-4-5-12-24-19(23)17-13-16(10-11-18(17)21)22-15-8-6-14(20)7-9-15/h6-11,13,22H,2-5,12,20-21H2,1H3
InChIKeySZAODTNMHZPLIQ-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.33
Rot. Bonds8

About hexyl 2-amino-5-(4-aminoanilino)benzoate

hexyl 2-amino-5-(4-aminoanilino)benzoate (PubChem CID 142593390) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is hexyl 2-amino-5-(4-aminoanilino)benzoate.

Molecular Properties

Compound Namehexyl 2-amino-5-(4-aminoanilino)benzoate
PubChem CID142593390
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Namehexyl 2-amino-5-(4-aminoanilino)benzoate
SMILESCCCCCCOC(=O)c1cc(Nc2ccc(N)cc2)ccc1N
InChIInChI=1S/C19H25N3O2/c1-2-3-4-5-12-24-19(23)17-13-16(10-11-18(17)21)22-15-8-6-14(20)7-9-15/h6-11,13,22H,2-5,12,20-21H2,1H3
InChIKeySZAODTNMHZPLIQ-UHFFFAOYSA-N
XLogP4.33
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

decyl 2-amino-5-methylbenzoate
CID 65455832
hexyl 2-amino-5-chlorobenzoate
CID 63447328
hexyl 2-amino-5-fluorobenzoate
CID 63447240
hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate
CID 100954905
dodecyl 2-aminobenzoate
CID 5095316
ethyl 2-amino-5-(4-iodoanilino)benzoate
CID 63425715
tetradecyl 4-aminobenzoate
CID 66970570
nonyl 4-amino-3-methylbenzoate
CID 63450150
methyl 2-amino-5-(4-propylanilino)benzoate
CID 63425762
1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate
CID 70177918
4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
nonyl 4-amino-2-fluorobenzoate
CID 63450769

Frequently Asked Questions

What is the IUPAC name of hexyl 2-amino-5-(4-aminoanilino)benzoate?
The IUPAC name of hexyl 2-amino-5-(4-aminoanilino)benzoate (CID 142593390) is hexyl 2-amino-5-(4-aminoanilino)benzoate.
What is the SMILES notation for hexyl 2-amino-5-(4-aminoanilino)benzoate?
The canonical SMILES for hexyl 2-amino-5-(4-aminoanilino)benzoate is CCCCCCOC(=O)c1cc(Nc2ccc(N)cc2)ccc1N.
What is the InChIKey of hexyl 2-amino-5-(4-aminoanilino)benzoate?
The InChIKey is SZAODTNMHZPLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-2-3-4-5-12-24-19(23)17-13-16(10-11-18(17)21)22-15-8-6-14(20)7-9-15/h6-11,13,22H,2-5,12,20-21H2,1H3.
What are the key properties of hexyl 2-amino-5-(4-aminoanilino)benzoate?
hexyl 2-amino-5-(4-aminoanilino)benzoate has a molecular weight of 327.43 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-amino-5-(4-aminoanilino)benzoate is sourced from PubChem (CID 142593390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).