2-[3-[3-(2-aminoanilino)propyl]imidazol-3-ium-1-yl]ethanol

C14H21N4O+ — CID 87787836

IUPAC2-[3-[3-(2-aminoanilino)propyl]imidazol-3-ium-1-yl]ethanol
SMILESNc1ccccc1NCCC[n+]1ccn(CCO)c1
InChIInChI=1S/C14H21N4O/c15-13-4-1-2-5-14(13)16-6-3-7-17-8-9-18(12-17)10-11-19/h1-2,4-5,8-9,12,16,19H,3,6-7,10-11,15H2/q+1
InChIKeyNHQLPVWJUHGZRM-UHFFFAOYSA-N
MW261.35 g/mol
LogP0.85
Rot. Bonds7

About 2-[3-[3-(2-aminoanilino)propyl]imidazol-3-ium-1-yl]ethanol

2-[3-[3-(2-aminoanilino)propyl]imidazol-3-ium-1-yl]ethanol (PubChem CID 87787836) has the molecular formula C14H21N4O+ and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-[3-[3-(2-aminoanilino)propyl]imidazol-3-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[3-(2-aminoanilino)propyl]imidazol-3-ium-1-yl]ethanol
PubChem CID87787836
Molecular FormulaC14H21N4O+
Molecular Weight261.35 g/mol
Exact Mass261.17
IUPAC Name2-[3-[3-(2-aminoanilino)propyl]imidazol-3-ium-1-yl]ethanol
SMILESNc1ccccc1NCCC[n+]1ccn(CCO)c1
InChIInChI=1S/C14H21N4O/c15-13-4-1-2-5-14(13)16-6-3-7-17-8-9-18(12-17)10-11-19/h1-2,4-5,8-9,12,16,19H,3,6-7,10-11,15H2/q+1
InChIKeyNHQLPVWJUHGZRM-UHFFFAOYSA-N
XLogP0.85
TPSA67.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-aminoanilino)propyl]imidazol-3-ium-1-yl]ethanol?
The IUPAC name of 2-[3-[3-(2-aminoanilino)propyl]imidazol-3-ium-1-yl]ethanol (CID 87787836) is 2-[3-[3-(2-aminoanilino)propyl]imidazol-3-ium-1-yl]ethanol.
What is the SMILES notation for 2-[3-[3-(2-aminoanilino)propyl]imidazol-3-ium-1-yl]ethanol?
The canonical SMILES for 2-[3-[3-(2-aminoanilino)propyl]imidazol-3-ium-1-yl]ethanol is Nc1ccccc1NCCC[n+]1ccn(CCO)c1.
What is the InChIKey of 2-[3-[3-(2-aminoanilino)propyl]imidazol-3-ium-1-yl]ethanol?
The InChIKey is NHQLPVWJUHGZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N4O/c15-13-4-1-2-5-14(13)16-6-3-7-17-8-9-18(12-17)10-11-19/h1-2,4-5,8-9,12,16,19H,3,6-7,10-11,15H2/q+1.
What are the key properties of 2-[3-[3-(2-aminoanilino)propyl]imidazol-3-ium-1-yl]ethanol?
2-[3-[3-(2-aminoanilino)propyl]imidazol-3-ium-1-yl]ethanol has a molecular weight of 261.35 g/mol, XLogP of 0.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-aminoanilino)propyl]imidazol-3-ium-1-yl]ethanol is sourced from PubChem (CID 87787836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).