2-[1-[methyl(phosphanyl)amino]pentan-3-ylamino]benzoic acid

C13H21N2O2P — CID 143542706

IUPAC2-[1-[methyl(phosphanyl)amino]pentan-3-ylamino]benzoic acid
SMILESCCC(CCN(C)P)Nc1ccccc1C(=O)O
InChIInChI=1S/C13H21N2O2P/c1-3-10(8-9-15(2)18)14-12-7-5-4-6-11(12)13(16)17/h4-7,10,14H,3,8-9,18H2,1-2H3,(H,16,17)
InChIKeyGNYHUHJZOAWEHV-UHFFFAOYSA-N
MW268.30 g/mol
LogP2.69
Rot. Bonds7

About 2-[1-[methyl(phosphanyl)amino]pentan-3-ylamino]benzoic acid

2-[1-[methyl(phosphanyl)amino]pentan-3-ylamino]benzoic acid (PubChem CID 143542706) has the molecular formula C13H21N2O2P and a molecular weight of 268.30 g/mol. Its IUPAC name is 2-[1-[methyl(phosphanyl)amino]pentan-3-ylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[methyl(phosphanyl)amino]pentan-3-ylamino]benzoic acid
PubChem CID143542706
Molecular FormulaC13H21N2O2P
Molecular Weight268.30 g/mol
Exact Mass268.13
IUPAC Name2-[1-[methyl(phosphanyl)amino]pentan-3-ylamino]benzoic acid
SMILESCCC(CCN(C)P)Nc1ccccc1C(=O)O
InChIInChI=1S/C13H21N2O2P/c1-3-10(8-9-15(2)18)14-12-7-5-4-6-11(12)13(16)17/h4-7,10,14H,3,8-9,18H2,1-2H3,(H,16,17)
InChIKeyGNYHUHJZOAWEHV-UHFFFAOYSA-N
XLogP2.69
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(hexan-3-ylamino)benzoic acid
CID 62230532
2-(pentan-3-ylamino)benzoic acid
CID 43139564
2-(butan-2-ylamino)benzoic acid
CID 19609454
2-(1-hydroxypropylamino)benzoic acid
CID 19907036
2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid
CID 139801207
2-amino-3-(hexan-3-ylamino)benzoic acid
CID 115545796
2-(octan-3-ylamino)benzamide
CID 151964869
2-(3-hydroxybutan-2-ylamino)benzoic acid
CID 131071288
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid
CID 79250086
5-amino-2-(pentan-3-ylamino)benzoic acid
CID 60989133
2-(hepta-1,6-dien-3-ylamino)benzoic acid
CID 173460880
2-(3-hydroxypentan-3-ylamino)benzoic acid
CID 175069795

Frequently Asked Questions

What is the IUPAC name of 2-[1-[methyl(phosphanyl)amino]pentan-3-ylamino]benzoic acid?
The IUPAC name of 2-[1-[methyl(phosphanyl)amino]pentan-3-ylamino]benzoic acid (CID 143542706) is 2-[1-[methyl(phosphanyl)amino]pentan-3-ylamino]benzoic acid.
What is the SMILES notation for 2-[1-[methyl(phosphanyl)amino]pentan-3-ylamino]benzoic acid?
The canonical SMILES for 2-[1-[methyl(phosphanyl)amino]pentan-3-ylamino]benzoic acid is CCC(CCN(C)P)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[1-[methyl(phosphanyl)amino]pentan-3-ylamino]benzoic acid?
The InChIKey is GNYHUHJZOAWEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2O2P/c1-3-10(8-9-15(2)18)14-12-7-5-4-6-11(12)13(16)17/h4-7,10,14H,3,8-9,18H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-[methyl(phosphanyl)amino]pentan-3-ylamino]benzoic acid?
2-[1-[methyl(phosphanyl)amino]pentan-3-ylamino]benzoic acid has a molecular weight of 268.30 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[methyl(phosphanyl)amino]pentan-3-ylamino]benzoic acid is sourced from PubChem (CID 143542706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).