(1S)-1-[6-(4-isocyanophenyl)-1H-benzimidazol-2-yl]butan-1-amine

C18H18N4 — CID 123507625

IUPAC(1S)-1-[6-(4-isocyanophenyl)-1H-benzimidazol-2-yl]butan-1-amine
SMILES[C-]#[N+]c1ccc(-c2ccc3nc([C@@H](N)CCC)[nH]c3c2)cc1
InChIInChI=1S/C18H18N4/c1-3-4-15(19)18-21-16-10-7-13(11-17(16)22-18)12-5-8-14(20-2)9-6-12/h5-11,15H,3-4,19H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyYIEOMTSKNCHXIO-HNNXBMFYSA-N
MW290.37 g/mol
LogP4.58
Rot. Bonds4

About (1S)-1-[6-(4-isocyanophenyl)-1H-benzimidazol-2-yl]butan-1-amine

(1S)-1-[6-(4-isocyanophenyl)-1H-benzimidazol-2-yl]butan-1-amine (PubChem CID 123507625) has the molecular formula C18H18N4 and a molecular weight of 290.37 g/mol. Its IUPAC name is (1S)-1-[6-(4-isocyanophenyl)-1H-benzimidazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name(1S)-1-[6-(4-isocyanophenyl)-1H-benzimidazol-2-yl]butan-1-amine
PubChem CID123507625
Molecular FormulaC18H18N4
Molecular Weight290.37 g/mol
Exact Mass290.15
IUPAC Name(1S)-1-[6-(4-isocyanophenyl)-1H-benzimidazol-2-yl]butan-1-amine
SMILES[C-]#[N+]c1ccc(-c2ccc3nc([C@@H](N)CCC)[nH]c3c2)cc1
InChIInChI=1S/C18H18N4/c1-3-4-15(19)18-21-16-10-7-13(11-17(16)22-18)12-5-8-14(20-2)9-6-12/h5-11,15H,3-4,19H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyYIEOMTSKNCHXIO-HNNXBMFYSA-N
XLogP4.58
TPSA59.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(6-propoxy-1H-benzimidazol-2-yl)pentan-1-amine
CID 82331899
(1R)-1-(1H-benzimidazol-2-yl)pentan-1-amine
CID 27506225
1-(6-ethoxy-1H-benzimidazol-2-yl)pentan-1-amine
CID 82331868
1-(6-propoxy-1H-benzimidazol-2-yl)propan-1-amine
CID 82331898
1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,5-diamine
CID 102547616
(1R)-3-methyl-1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]butan-1-amine
CID 130405228
6-phenyl-2-propan-2-yl-1H-benzimidazole
CID 58158979
(1S)-1-[6-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]propan-1-amine
CID 86699046
N-methyl-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)heptan-1-amine
CID 145014227
(2R)-2-amino-2-(6-bromo-1H-benzimidazol-2-yl)ethanethiol
CID 97035679
2-pentan-2-yl-3H-benzimidazol-5-ol
CID 81431667
1-(6-methyl-1H-benzimidazol-2-yl)-3-phenylpropan-1-amine
CID 114917404

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-(4-isocyanophenyl)-1H-benzimidazol-2-yl]butan-1-amine?
The IUPAC name of (1S)-1-[6-(4-isocyanophenyl)-1H-benzimidazol-2-yl]butan-1-amine (CID 123507625) is (1S)-1-[6-(4-isocyanophenyl)-1H-benzimidazol-2-yl]butan-1-amine.
What is the SMILES notation for (1S)-1-[6-(4-isocyanophenyl)-1H-benzimidazol-2-yl]butan-1-amine?
The canonical SMILES for (1S)-1-[6-(4-isocyanophenyl)-1H-benzimidazol-2-yl]butan-1-amine is [C-]#[N+]c1ccc(-c2ccc3nc([C@@H](N)CCC)[nH]c3c2)cc1.
What is the InChIKey of (1S)-1-[6-(4-isocyanophenyl)-1H-benzimidazol-2-yl]butan-1-amine?
The InChIKey is YIEOMTSKNCHXIO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N4/c1-3-4-15(19)18-21-16-10-7-13(11-17(16)22-18)12-5-8-14(20-2)9-6-12/h5-11,15H,3-4,19H2,1H3,(H,21,22)/t15-/m0/s1.
What are the key properties of (1S)-1-[6-(4-isocyanophenyl)-1H-benzimidazol-2-yl]butan-1-amine?
(1S)-1-[6-(4-isocyanophenyl)-1H-benzimidazol-2-yl]butan-1-amine has a molecular weight of 290.37 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-(4-isocyanophenyl)-1H-benzimidazol-2-yl]butan-1-amine is sourced from PubChem (CID 123507625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).