butan-1-amine;2,3-diamino-4-butylbenzoic acid

C15H27N3O2 — CID 70385290

IUPACbutan-1-amine;2,3-diamino-4-butylbenzoic acid
SMILESCCCCN.CCCCc1ccc(C(=O)O)c(N)c1N
InChIInChI=1S/C11H16N2O2.C4H11N/c1-2-3-4-7-5-6-8(11(14)15)10(13)9(7)12;1-2-3-4-5/h5-6H,2-4,12-13H2,1H3,(H,14,15);2-5H2,1H3
InChIKeyZOCJVJMRTXPNHW-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.64
Rot. Bonds6

About butan-1-amine;2,3-diamino-4-butylbenzoic acid

butan-1-amine;2,3-diamino-4-butylbenzoic acid (PubChem CID 70385290) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is butan-1-amine;2,3-diamino-4-butylbenzoic acid.

Molecular Properties

Compound Namebutan-1-amine;2,3-diamino-4-butylbenzoic acid
PubChem CID70385290
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Namebutan-1-amine;2,3-diamino-4-butylbenzoic acid
SMILESCCCCN.CCCCc1ccc(C(=O)O)c(N)c1N
InChIInChI=1S/C11H16N2O2.C4H11N/c1-2-3-4-7-5-6-8(11(14)15)10(13)9(7)12;1-2-3-4-5/h5-6H,2-4,12-13H2,1H3,(H,14,15);2-5H2,1H3
InChIKeyZOCJVJMRTXPNHW-UHFFFAOYSA-N
XLogP2.64
TPSA115.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-decylbenzoic acid
CID 118902812
2-amino-3-hydroxy-4-propylbenzoic acid
CID 12532264
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
2,4-dibutylbenzene-1,3-dicarboxylic acid
CID 23617934
butan-1-amine;2-hydroxybenzoic acid
CID 173067655
4,5-dibutylphthalic acid
CID 57316661
2,3-diamino-4-[3-(propylamino)butyl]benzoic acid
CID 70385919
4-amino-2-hexadecylbenzoic acid
CID 167455079
2,3-diamino-4-[2-[butan-2-yl(methyl)amino]ethyl]benzoic acid
CID 54430815
azane;2-butylbenzoic acid
CID 174819524
2,3-difluoro-4-pentylbenzoic acid
CID 19103630
4-dodecyl-2,3-dihydroxybenzoic acid
CID 21475788

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;2,3-diamino-4-butylbenzoic acid?
The IUPAC name of butan-1-amine;2,3-diamino-4-butylbenzoic acid (CID 70385290) is butan-1-amine;2,3-diamino-4-butylbenzoic acid.
What is the SMILES notation for butan-1-amine;2,3-diamino-4-butylbenzoic acid?
The canonical SMILES for butan-1-amine;2,3-diamino-4-butylbenzoic acid is CCCCN.CCCCc1ccc(C(=O)O)c(N)c1N.
What is the InChIKey of butan-1-amine;2,3-diamino-4-butylbenzoic acid?
The InChIKey is ZOCJVJMRTXPNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2.C4H11N/c1-2-3-4-7-5-6-8(11(14)15)10(13)9(7)12;1-2-3-4-5/h5-6H,2-4,12-13H2,1H3,(H,14,15);2-5H2,1H3.
What are the key properties of butan-1-amine;2,3-diamino-4-butylbenzoic acid?
butan-1-amine;2,3-diamino-4-butylbenzoic acid has a molecular weight of 281.40 g/mol, XLogP of 2.64, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;2,3-diamino-4-butylbenzoic acid is sourced from PubChem (CID 70385290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).