2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-amine

C13H18N4 — CID 93391422

IUPAC2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-amine
SMILESC[C@H]1CCCN1Cc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C13H18N4/c1-9-3-2-6-17(9)8-13-15-11-5-4-10(14)7-12(11)16-13/h4-5,7,9H,2-3,6,8,14H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyUIRAMKWDYXREAV-VIFPVBQESA-N
MW230.31 g/mol
LogP2.13
Rot. Bonds2

About 2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-amine

2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-amine (PubChem CID 93391422) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-amine
PubChem CID93391422
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-amine
SMILESC[C@H]1CCCN1Cc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C13H18N4/c1-9-3-2-6-17(9)8-13-15-11-5-4-10(14)7-12(11)16-13/h4-5,7,9H,2-3,6,8,14H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyUIRAMKWDYXREAV-VIFPVBQESA-N
XLogP2.13
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-amine (CID 93391422) is 2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-amine is C[C@H]1CCCN1Cc1nc2ccc(N)cc2[nH]1.
What is the InChIKey of 2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-amine?
The InChIKey is UIRAMKWDYXREAV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N4/c1-9-3-2-6-17(9)8-13-15-11-5-4-10(14)7-12(11)16-13/h4-5,7,9H,2-3,6,8,14H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of 2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-amine?
2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-amine has a molecular weight of 230.31 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 93391422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).