2-(hepta-1,6-dien-3-ylamino)benzoic acid

C14H17NO2 — CID 173460880

IUPAC2-(hepta-1,6-dien-3-ylamino)benzoic acid
SMILESC=CCCC(C=C)Nc1ccccc1C(=O)O
InChIInChI=1S/C14H17NO2/c1-3-5-8-11(4-2)15-13-10-7-6-9-12(13)14(16)17/h3-4,6-7,9-11,15H,1-2,5,8H2,(H,16,17)
InChIKeyNRWVGIITOLBWTR-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.32
Rot. Bonds7

About 2-(hepta-1,6-dien-3-ylamino)benzoic acid

2-(hepta-1,6-dien-3-ylamino)benzoic acid (PubChem CID 173460880) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-(hepta-1,6-dien-3-ylamino)benzoic acid.

Molecular Properties

Compound Name2-(hepta-1,6-dien-3-ylamino)benzoic acid
PubChem CID173460880
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-(hepta-1,6-dien-3-ylamino)benzoic acid
SMILESC=CCCC(C=C)Nc1ccccc1C(=O)O
InChIInChI=1S/C14H17NO2/c1-3-5-8-11(4-2)15-13-10-7-6-9-12(13)14(16)17/h3-4,6-7,9-11,15H,1-2,5,8H2,(H,16,17)
InChIKeyNRWVGIITOLBWTR-UHFFFAOYSA-N
XLogP3.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(hexan-3-ylamino)benzoic acid
CID 62230532
2-(butan-2-ylamino)benzoic acid
CID 19609454
2-(pentan-3-ylamino)benzoic acid
CID 43139564
2-(1-hydroxypropylamino)benzoic acid
CID 19907036
2-[bis(prop-2-enyl)carbamoylamino]benzoic acid
CID 61193629
2-[1-[methyl(phosphanyl)amino]pentan-3-ylamino]benzoic acid
CID 143542706
2-(3-hydroxybutan-2-ylamino)benzoic acid
CID 131071288
2-(prop-2-enylcarbamothioylamino)benzoic acid
CID 71353597
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid
CID 79250086
2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
CID 106430402
2-prop-2-enylbenzoic acid
CID 2752991
2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid
CID 139801207

Frequently Asked Questions

What is the IUPAC name of 2-(hepta-1,6-dien-3-ylamino)benzoic acid?
The IUPAC name of 2-(hepta-1,6-dien-3-ylamino)benzoic acid (CID 173460880) is 2-(hepta-1,6-dien-3-ylamino)benzoic acid.
What is the SMILES notation for 2-(hepta-1,6-dien-3-ylamino)benzoic acid?
The canonical SMILES for 2-(hepta-1,6-dien-3-ylamino)benzoic acid is C=CCCC(C=C)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(hepta-1,6-dien-3-ylamino)benzoic acid?
The InChIKey is NRWVGIITOLBWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-5-8-11(4-2)15-13-10-7-6-9-12(13)14(16)17/h3-4,6-7,9-11,15H,1-2,5,8H2,(H,16,17).
What are the key properties of 2-(hepta-1,6-dien-3-ylamino)benzoic acid?
2-(hepta-1,6-dien-3-ylamino)benzoic acid has a molecular weight of 231.29 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hepta-1,6-dien-3-ylamino)benzoic acid is sourced from PubChem (CID 173460880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).