N-[(4-aminophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-6-amine

C12H18N3+ — CID 3382775

IUPACN-[(4-aminophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-6-amine
SMILESNc1ccc(CNC2=[NH+]CCCC2)cc1
InChIInChI=1S/C12H17N3/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h4-7H,1-3,8-9,13H2,(H,14,15)/p+1
InChIKeyFWTCHDHYLQERRE-UHFFFAOYSA-O
MW204.30 g/mol
LogP0.02
Rot. Bonds2

About N-[(4-aminophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-6-amine

N-[(4-aminophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-6-amine (PubChem CID 3382775) has the molecular formula C12H18N3+ and a molecular weight of 204.30 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-6-amine.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-6-amine
PubChem CID3382775
Molecular FormulaC12H18N3+
Molecular Weight204.30 g/mol
Exact Mass204.15
IUPAC NameN-[(4-aminophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-6-amine
SMILESNc1ccc(CNC2=[NH+]CCCC2)cc1
InChIInChI=1S/C12H17N3/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h4-7H,1-3,8-9,13H2,(H,14,15)/p+1
InChIKeyFWTCHDHYLQERRE-UHFFFAOYSA-O
XLogP0.02
TPSA52.02 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-6-amine?
The IUPAC name of N-[(4-aminophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-6-amine (CID 3382775) is N-[(4-aminophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-6-amine.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-6-amine?
The canonical SMILES for N-[(4-aminophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-6-amine is Nc1ccc(CNC2=[NH+]CCCC2)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-6-amine?
The InChIKey is FWTCHDHYLQERRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17N3/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h4-7H,1-3,8-9,13H2,(H,14,15)/p+1.
What are the key properties of N-[(4-aminophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-6-amine?
N-[(4-aminophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-6-amine has a molecular weight of 204.30 g/mol, XLogP of 0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-6-amine is sourced from PubChem (CID 3382775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).