2-[(2S)-2-(1H-benzimidazol-2-yl)propyl]aniline

C16H17N3 — CID 29247572

IUPAC2-[(2S)-2-(1H-benzimidazol-2-yl)propyl]aniline
SMILESC[C@@H](Cc1ccccc1N)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H17N3/c1-11(10-12-6-2-3-7-13(12)17)16-18-14-8-4-5-9-15(14)19-16/h2-9,11H,10,17H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyLIXHIFFGOSDVRL-NSHDSACASA-N
MW251.33 g/mol
LogP3.49
Rot. Bonds3

About 2-[(2S)-2-(1H-benzimidazol-2-yl)propyl]aniline

2-[(2S)-2-(1H-benzimidazol-2-yl)propyl]aniline (PubChem CID 29247572) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(2S)-2-(1H-benzimidazol-2-yl)propyl]aniline.

Molecular Properties

Compound Name2-[(2S)-2-(1H-benzimidazol-2-yl)propyl]aniline
PubChem CID29247572
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name2-[(2S)-2-(1H-benzimidazol-2-yl)propyl]aniline
SMILESC[C@@H](Cc1ccccc1N)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H17N3/c1-11(10-12-6-2-3-7-13(12)17)16-18-14-8-4-5-9-15(14)19-16/h2-9,11H,10,17H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyLIXHIFFGOSDVRL-NSHDSACASA-N
XLogP3.49
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-1-(4-propan-2-ylphenyl)propan-2-yl]-1H-benzimidazole
CID 828176
2-propan-2-yl-1H-benzimidazole
CID 22121
2-(1-ethoxypropan-2-yl)-1H-benzimidazole
CID 20681263
(1S)-1-(1H-benzimidazol-2-yl)ethanol
CID 139074850
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide
CID 7060732
(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dihydrochloride
CID 112756298
bis(1H-benzimidazol-2-yl)methanol
CID 3747179
N-[1,2-bis(1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide
CID 43889855
[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]azanium
CID 7008225
2-[1-(1H-benzimidazol-2-yl)propan-2-yl]-3H-quinazolin-4-one
CID 137315643
2-[4-(1H-benzimidazol-2-yl)pentan-2-yl]-4-methyl-1H-benzimidazole
CID 151651960
[(1S)-1-(1H-benzimidazol-2-yl)propyl]azanium
CID 6955866

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1H-benzimidazol-2-yl)propyl]aniline?
The IUPAC name of 2-[(2S)-2-(1H-benzimidazol-2-yl)propyl]aniline (CID 29247572) is 2-[(2S)-2-(1H-benzimidazol-2-yl)propyl]aniline.
What is the SMILES notation for 2-[(2S)-2-(1H-benzimidazol-2-yl)propyl]aniline?
The canonical SMILES for 2-[(2S)-2-(1H-benzimidazol-2-yl)propyl]aniline is C[C@@H](Cc1ccccc1N)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(2S)-2-(1H-benzimidazol-2-yl)propyl]aniline?
The InChIKey is LIXHIFFGOSDVRL-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N3/c1-11(10-12-6-2-3-7-13(12)17)16-18-14-8-4-5-9-15(14)19-16/h2-9,11H,10,17H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of 2-[(2S)-2-(1H-benzimidazol-2-yl)propyl]aniline?
2-[(2S)-2-(1H-benzimidazol-2-yl)propyl]aniline has a molecular weight of 251.33 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(1H-benzimidazol-2-yl)propyl]aniline is sourced from PubChem (CID 29247572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).