N-methyl-1-(1-prop-2-enylbenzimidazol-2-yl)methanamine;dihydrochloride

C12H17Cl2N3 — CID 122236315

IUPACN-methyl-1-(1-prop-2-enylbenzimidazol-2-yl)methanamine;dihydrochloride
SMILESC=CCn1c(CNC)nc2ccccc21.Cl.Cl
InChIInChI=1S/C12H15N3.2ClH/c1-3-8-15-11-7-5-4-6-10(11)14-12(15)9-13-2;;/h3-7,13H,1,8-9H2,2H3;2*1H
InChIKeyZZPXHSVVBVKONV-UHFFFAOYSA-N
MW274.20 g/mol
LogP2.79
Rot. Bonds4

About N-methyl-1-(1-prop-2-enylbenzimidazol-2-yl)methanamine;dihydrochloride

N-methyl-1-(1-prop-2-enylbenzimidazol-2-yl)methanamine;dihydrochloride (PubChem CID 122236315) has the molecular formula C12H17Cl2N3 and a molecular weight of 274.20 g/mol. Its IUPAC name is N-methyl-1-(1-prop-2-enylbenzimidazol-2-yl)methanamine;dihydrochloride.

Molecular Properties

Compound NameN-methyl-1-(1-prop-2-enylbenzimidazol-2-yl)methanamine;dihydrochloride
PubChem CID122236315
Molecular FormulaC12H17Cl2N3
Molecular Weight274.20 g/mol
Exact Mass273.08
IUPAC NameN-methyl-1-(1-prop-2-enylbenzimidazol-2-yl)methanamine;dihydrochloride
SMILESC=CCn1c(CNC)nc2ccccc21.Cl.Cl
InChIInChI=1S/C12H15N3.2ClH/c1-3-8-15-11-7-5-4-6-10(11)14-12(15)9-13-2;;/h3-7,13H,1,8-9H2,2H3;2*1H
InChIKeyZZPXHSVVBVKONV-UHFFFAOYSA-N
XLogP2.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]propanamide
CID 17006187
2-phenyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]ethanamine
CID 134084319
2-fluoro-1-prop-2-enylbenzimidazole
CID 70361625
4-fluoro-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide
CID 2975742
2-methyl-1-prop-2-enylbenzimidazole;vanadium;trichloride
CID 173061092
2-chloro-1-prop-2-enylbenzimidazole
CID 39916426
2-methyl-N-[2-(1-prop-2-enylbenzimidazol-2-yl)ethyl]propanamide
CID 955336
N-[3-(1-prop-2-enylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986702
2-(2-methylphenyl)-N-[2-(1-prop-2-enylbenzimidazol-2-yl)ethyl]acetamide
CID 16979071
2-(4-tert-butylphenyl)-1-prop-2-enylbenzimidazole
CID 84571434
1-(1-cyclopropylbenzimidazol-2-yl)-N-methylmethanamine
CID 43142730
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile
CID 84603803

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(1-prop-2-enylbenzimidazol-2-yl)methanamine;dihydrochloride?
The IUPAC name of N-methyl-1-(1-prop-2-enylbenzimidazol-2-yl)methanamine;dihydrochloride (CID 122236315) is N-methyl-1-(1-prop-2-enylbenzimidazol-2-yl)methanamine;dihydrochloride.
What is the SMILES notation for N-methyl-1-(1-prop-2-enylbenzimidazol-2-yl)methanamine;dihydrochloride?
The canonical SMILES for N-methyl-1-(1-prop-2-enylbenzimidazol-2-yl)methanamine;dihydrochloride is C=CCn1c(CNC)nc2ccccc21.Cl.Cl.
What is the InChIKey of N-methyl-1-(1-prop-2-enylbenzimidazol-2-yl)methanamine;dihydrochloride?
The InChIKey is ZZPXHSVVBVKONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3.2ClH/c1-3-8-15-11-7-5-4-6-10(11)14-12(15)9-13-2;;/h3-7,13H,1,8-9H2,2H3;2*1H.
What are the key properties of N-methyl-1-(1-prop-2-enylbenzimidazol-2-yl)methanamine;dihydrochloride?
N-methyl-1-(1-prop-2-enylbenzimidazol-2-yl)methanamine;dihydrochloride has a molecular weight of 274.20 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(1-prop-2-enylbenzimidazol-2-yl)methanamine;dihydrochloride is sourced from PubChem (CID 122236315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).