N-[3-(benzimidazol-1-yl)propyl]-1-azabicyclo[2.2.2]octan-3-amine

C17H24N4 — CID 43121675

IUPACN-[3-(benzimidazol-1-yl)propyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1ccc2c(c1)ncn2CCCNC1CN2CCC1CC2
InChIInChI=1S/C17H24N4/c1-2-5-17-15(4-1)19-13-21(17)9-3-8-18-16-12-20-10-6-14(16)7-11-20/h1-2,4-5,13-14,16,18H,3,6-12H2
InChIKeyDXOWFDQSCNYDNU-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.11
Rot. Bonds5

About N-[3-(benzimidazol-1-yl)propyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[3-(benzimidazol-1-yl)propyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43121675) has the molecular formula C17H24N4 and a molecular weight of 284.41 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43121675
Molecular FormulaC17H24N4
Molecular Weight284.41 g/mol
Exact Mass284.20
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1ccc2c(c1)ncn2CCCNC1CN2CCC1CC2
InChIInChI=1S/C17H24N4/c1-2-5-17-15(4-1)19-13-21(17)9-3-8-18-16-12-20-10-6-14(16)7-11-20/h1-2,4-5,13-14,16,18H,3,6-12H2
InChIKeyDXOWFDQSCNYDNU-UHFFFAOYSA-N
XLogP2.11
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(benzimidazol-1-yl)propyl]-2-methyloxolan-3-amine
CID 115335614
N-[3-(benzimidazol-1-yl)propyl]-4-methylcyclohexan-1-amine
CID 28660029
N-[3-(benzimidazol-1-yl)propyl]oxan-4-amine
CID 43608514
N-[3-(benzimidazol-1-yl)propyl]thian-3-amine
CID 62872143
(3S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 28950125
(4aS,8aS)-2-[3-(benzimidazol-1-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 29209446
N-[3-(benzimidazol-1-yl)propyl]-3,3-dimethylcyclopentan-1-amine
CID 80693050
N-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine
CID 60708513
(2R)-N-[3-(benzimidazol-1-yl)propyl]pyrrolidine-2-carboxamide
CID 103813325
1-(benzenesulfonyl)-N-[3-(benzimidazol-1-yl)propyl]piperidine-4-carboxamide
CID 55408023
N-[3-(benzimidazol-1-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111211637
N-[3-(benzimidazol-1-yl)propyl]-5-methylhexan-2-amine
CID 43094155

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 43121675) is N-[3-(benzimidazol-1-yl)propyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-1-azabicyclo[2.2.2]octan-3-amine is c1ccc2c(c1)ncn2CCCNC1CN2CCC1CC2.
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is DXOWFDQSCNYDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4/c1-2-5-17-15(4-1)19-13-21(17)9-3-8-18-16-12-20-10-6-14(16)7-11-20/h1-2,4-5,13-14,16,18H,3,6-12H2.
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[3-(benzimidazol-1-yl)propyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 284.41 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43121675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).