4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine

C12H13N3 — CID 170464446

IUPAC4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1ccc2nc[nH]c2c1
InChIInChI=1S/C12H13N3/c1-13-7-3-2-4-10-5-6-11-12(8-10)15-9-14-11/h5-6,8-9,13H,3,7H2,1H3,(H,14,15)
InChIKeyBRLBQXSTVKJTEM-UHFFFAOYSA-N
MW199.26 g/mol
LogP1.52
Rot. Bonds2

About 4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine

4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine (PubChem CID 170464446) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine.

Molecular Properties

Compound Name4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine
PubChem CID170464446
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1ccc2nc[nH]c2c1
InChIInChI=1S/C12H13N3/c1-13-7-3-2-4-10-5-6-11-12(8-10)15-9-14-11/h5-6,8-9,13H,3,7H2,1H3,(H,14,15)
InChIKeyBRLBQXSTVKJTEM-UHFFFAOYSA-N
XLogP1.52
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
4-(2-methoxy-4-pyridinyl)-N-methylbut-3-yn-1-amine
CID 164653647
4-(6-bromo-3-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170465339
6-[4-(methylamino)but-1-ynyl]-3H-1,3-benzothiazol-2-one
CID 170464512
4-[4-(methylamino)but-1-ynyl]phenol
CID 170463741
6-[4-(methylamino)but-1-ynyl]naphthalen-2-amine
CID 170465057
6-[4-(methylamino)but-1-ynyl]-3-nitro-1H-quinolin-4-one
CID 170465298
2-[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]-N-methylethanamine
CID 116897787
6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one
CID 170466826
[4-[4-(methylamino)but-1-ynyl]phenyl]methanol
CID 170463909
4-(2,6-difluoro-4-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170465388
1-(3H-benzimidazol-5-yl)-N,N'-dimethylethane-1,2-diamine
CID 116947969

Frequently Asked Questions

What is the IUPAC name of 4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine?
The IUPAC name of 4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine (CID 170464446) is 4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine.
What is the SMILES notation for 4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine?
The canonical SMILES for 4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine is CNCCC#Cc1ccc2nc[nH]c2c1.
What is the InChIKey of 4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine?
The InChIKey is BRLBQXSTVKJTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-13-7-3-2-4-10-5-6-11-12(8-10)15-9-14-11/h5-6,8-9,13H,3,7H2,1H3,(H,14,15).
What are the key properties of 4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine?
4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine has a molecular weight of 199.26 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine is sourced from PubChem (CID 170464446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).