2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid

C14H19N3O2 — CID 113419764

IUPAC2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
SMILESNc1cc(NC2CCN3CCCC23)ccc1C(=O)O
InChIInChI=1S/C14H19N3O2/c15-11-8-9(3-4-10(11)14(18)19)16-12-5-7-17-6-1-2-13(12)17/h3-4,8,12-13,16H,1-2,5-7,15H2,(H,18,19)
InChIKeyWOSFPVQRUSEPJQ-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.62
Rot. Bonds3

About 2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid

2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid (PubChem CID 113419764) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
PubChem CID113419764
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
SMILESNc1cc(NC2CCN3CCCC23)ccc1C(=O)O
InChIInChI=1S/C14H19N3O2/c15-11-8-9(3-4-10(11)14(18)19)16-12-5-7-17-6-1-2-13(12)17/h3-4,8,12-13,16H,1-2,5-7,15H2,(H,18,19)
InChIKeyWOSFPVQRUSEPJQ-UHFFFAOYSA-N
XLogP1.62
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 62945893
1-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone
CID 104612560
2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylbenzoic acid
CID 62711181
4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine
CID 54968305
2-amino-4-[(2-propan-2-ylcyclohexyl)amino]benzoic acid
CID 104500830
2-amino-4-[(1-methylpiperidin-3-yl)amino]benzoic acid
CID 104500309
N-[5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-methylphenyl]acetamide
CID 82854082
N-(3,4-dichlorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853706
5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 114895544
2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-methylbenzoic acid
CID 55083359
6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1,4-dihydroquinoxaline-2,3-dione
CID 82824593
N-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853442

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid?
The IUPAC name of 2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid (CID 113419764) is 2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid.
What is the SMILES notation for 2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid?
The canonical SMILES for 2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid is Nc1cc(NC2CCN3CCCC23)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid?
The InChIKey is WOSFPVQRUSEPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c15-11-8-9(3-4-10(11)14(18)19)16-12-5-7-17-6-1-2-13(12)17/h3-4,8,12-13,16H,1-2,5-7,15H2,(H,18,19).
What are the key properties of 2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid?
2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid has a molecular weight of 261.32 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid is sourced from PubChem (CID 113419764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).