N-[(3S)-piperidin-3-yl]-1H-benzimidazol-2-amine;hydrochloride

C12H17ClN4 — CID 71637361

IUPACN-[(3S)-piperidin-3-yl]-1H-benzimidazol-2-amine;hydrochloride
SMILESCl.c1ccc2[nH]c(N[C@H]3CCCNC3)nc2c1
InChIInChI=1S/C12H16N4.ClH/c1-2-6-11-10(5-1)15-12(16-11)14-9-4-3-7-13-8-9;/h1-2,5-6,9,13H,3-4,7-8H2,(H2,14,15,16);1H/t9-;/m0./s1
InChIKeyGAVMXUFPKSPAFM-FVGYRXGTSA-N
MW252.75 g/mol
LogP2.15
Rot. Bonds2

About N-[(3S)-piperidin-3-yl]-1H-benzimidazol-2-amine;hydrochloride

N-[(3S)-piperidin-3-yl]-1H-benzimidazol-2-amine;hydrochloride (PubChem CID 71637361) has the molecular formula C12H17ClN4 and a molecular weight of 252.75 g/mol. Its IUPAC name is N-[(3S)-piperidin-3-yl]-1H-benzimidazol-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3S)-piperidin-3-yl]-1H-benzimidazol-2-amine;hydrochloride
PubChem CID71637361
Molecular FormulaC12H17ClN4
Molecular Weight252.75 g/mol
Exact Mass252.11
IUPAC NameN-[(3S)-piperidin-3-yl]-1H-benzimidazol-2-amine;hydrochloride
SMILESCl.c1ccc2[nH]c(N[C@H]3CCCNC3)nc2c1
InChIInChI=1S/C12H16N4.ClH/c1-2-6-11-10(5-1)15-12(16-11)14-9-4-3-7-13-8-9;/h1-2,5-6,9,13H,3-4,7-8H2,(H2,14,15,16);1H/t9-;/m0./s1
InChIKeyGAVMXUFPKSPAFM-FVGYRXGTSA-N
XLogP2.15
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-piperidin-3-yl]-1H-benzimidazol-2-amine;hydrochloride?
The IUPAC name of N-[(3S)-piperidin-3-yl]-1H-benzimidazol-2-amine;hydrochloride (CID 71637361) is N-[(3S)-piperidin-3-yl]-1H-benzimidazol-2-amine;hydrochloride.
What is the SMILES notation for N-[(3S)-piperidin-3-yl]-1H-benzimidazol-2-amine;hydrochloride?
The canonical SMILES for N-[(3S)-piperidin-3-yl]-1H-benzimidazol-2-amine;hydrochloride is Cl.c1ccc2[nH]c(N[C@H]3CCCNC3)nc2c1.
What is the InChIKey of N-[(3S)-piperidin-3-yl]-1H-benzimidazol-2-amine;hydrochloride?
The InChIKey is GAVMXUFPKSPAFM-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H16N4.ClH/c1-2-6-11-10(5-1)15-12(16-11)14-9-4-3-7-13-8-9;/h1-2,5-6,9,13H,3-4,7-8H2,(H2,14,15,16);1H/t9-;/m0./s1.
What are the key properties of N-[(3S)-piperidin-3-yl]-1H-benzimidazol-2-amine;hydrochloride?
N-[(3S)-piperidin-3-yl]-1H-benzimidazol-2-amine;hydrochloride has a molecular weight of 252.75 g/mol, XLogP of 2.15, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-piperidin-3-yl]-1H-benzimidazol-2-amine;hydrochloride is sourced from PubChem (CID 71637361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).