(3S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine

C17H24N4 — CID 28950125

IUPAC(3S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1nc2ccccc2n1CCN[C@@H]1CN2CCC1CC2
InChIInChI=1S/C17H24N4/c1-13-19-15-4-2-3-5-17(15)21(13)11-8-18-16-12-20-9-6-14(16)7-10-20/h2-5,14,16,18H,6-12H2,1H3/t16-/m1/s1
InChIKeyBGHZTWTYLKGNRT-MRXNPFEDSA-N
MW284.41 g/mol
LogP2.03
Rot. Bonds4

About (3S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine

(3S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 28950125) has the molecular formula C17H24N4 and a molecular weight of 284.41 g/mol. Its IUPAC name is (3S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(3S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID28950125
Molecular FormulaC17H24N4
Molecular Weight284.41 g/mol
Exact Mass284.20
IUPAC Name(3S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1nc2ccccc2n1CCN[C@@H]1CN2CCC1CC2
InChIInChI=1S/C17H24N4/c1-13-19-15-4-2-3-5-17(15)21(13)11-8-18-16-12-20-9-6-14(16)7-10-20/h2-5,14,16,18H,6-12H2,1H3/t16-/m1/s1
InChIKeyBGHZTWTYLKGNRT-MRXNPFEDSA-N
XLogP2.03
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine with MolForge

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Related Compounds

3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 70896215
1-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]piperidin-4-amine
CID 28712904
1,5-dimethyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidin-3-amine
CID 81302349
N-[2-(2-methylbenzimidazol-1-yl)ethyl]thian-4-amine
CID 43394941
1-benzyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidin-3-amine
CID 113222196
2,2-dimethyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclopentan-1-amine
CID 79864476
(3aR,6aS)-5-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-amine
CID 154806034
N-[2-(2-methylbenzimidazol-1-yl)ethyl]thian-3-amine
CID 62871960
N-[3-(benzimidazol-1-yl)propyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43121675
3-[2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-1H-benzimidazol-2-one
CID 141288019
N-[2-(2-methylbenzimidazol-1-yl)ethyl]oxepan-4-amine
CID 65076508
2-(2-methylbenzimidazol-1-yl)-N-(piperidin-4-ylmethyl)ethanamine
CID 79707187

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (3S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 28950125) is (3S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (3S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (3S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine is Cc1nc2ccccc2n1CCN[C@@H]1CN2CCC1CC2.
What is the InChIKey of (3S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is BGHZTWTYLKGNRT-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H24N4/c1-13-19-15-4-2-3-5-17(15)21(13)11-8-18-16-12-20-9-6-14(16)7-10-20/h2-5,14,16,18H,6-12H2,1H3/t16-/m1/s1.
What are the key properties of (3S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
(3S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 284.41 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 28950125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).