N-(4-chloro-1-methoxybutan-2-yl)-1H-benzimidazol-2-amine

C12H16ClN3O — CID 106153820

IUPACN-(4-chloro-1-methoxybutan-2-yl)-1H-benzimidazol-2-amine
SMILESCOCC(CCCl)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C12H16ClN3O/c1-17-8-9(6-7-13)14-12-15-10-4-2-3-5-11(10)16-12/h2-5,9H,6-8H2,1H3,(H2,14,15,16)
InChIKeyFGPZEVBOWBFOEP-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.62
Rot. Bonds6

About N-(4-chloro-1-methoxybutan-2-yl)-1H-benzimidazol-2-amine

N-(4-chloro-1-methoxybutan-2-yl)-1H-benzimidazol-2-amine (PubChem CID 106153820) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is N-(4-chloro-1-methoxybutan-2-yl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(4-chloro-1-methoxybutan-2-yl)-1H-benzimidazol-2-amine
PubChem CID106153820
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC NameN-(4-chloro-1-methoxybutan-2-yl)-1H-benzimidazol-2-amine
SMILESCOCC(CCCl)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C12H16ClN3O/c1-17-8-9(6-7-13)14-12-15-10-4-2-3-5-11(10)16-12/h2-5,9H,6-8H2,1H3,(H2,14,15,16)
InChIKeyFGPZEVBOWBFOEP-UHFFFAOYSA-N
XLogP2.62
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloro-3-phenylpropan-2-yl)-1H-benzimidazol-2-amine
CID 65028861
N-(2-methoxyethyl)-1H-benzimidazol-2-amine
CID 16653132
methyl 2-(1H-benzimidazol-2-ylamino)propanoate
CID 51059105
N-(4-methoxy-2,2-dimethylbutyl)-1H-benzimidazol-2-amine
CID 104624011
2-N-(1H-benzimidazol-2-yl)-3-methylbutane-1,2-diamine
CID 65191883
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-methoxybutan-2-amine
CID 62671424
N-(2-methoxy-2-methylpropyl)-1H-benzimidazol-2-amine
CID 115865687
(2S)-2-(1H-benzimidazol-2-ylamino)propanoic acid
CID 54541903
(2R)-2-(1H-benzimidazol-2-ylamino)propanoic acid
CID 54541904
N-[[2-(methoxymethyl)phenyl]methyl]-1H-benzimidazol-2-amine
CID 60923540
N-[2-(2-methoxyphenoxy)propyl]-1H-benzimidazol-2-amine
CID 133410527
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-benzimidazol-2-amine
CID 106282981

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1-methoxybutan-2-yl)-1H-benzimidazol-2-amine?
The IUPAC name of N-(4-chloro-1-methoxybutan-2-yl)-1H-benzimidazol-2-amine (CID 106153820) is N-(4-chloro-1-methoxybutan-2-yl)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(4-chloro-1-methoxybutan-2-yl)-1H-benzimidazol-2-amine?
The canonical SMILES for N-(4-chloro-1-methoxybutan-2-yl)-1H-benzimidazol-2-amine is COCC(CCCl)Nc1nc2ccccc2[nH]1.
What is the InChIKey of N-(4-chloro-1-methoxybutan-2-yl)-1H-benzimidazol-2-amine?
The InChIKey is FGPZEVBOWBFOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-17-8-9(6-7-13)14-12-15-10-4-2-3-5-11(10)16-12/h2-5,9H,6-8H2,1H3,(H2,14,15,16).
What are the key properties of N-(4-chloro-1-methoxybutan-2-yl)-1H-benzimidazol-2-amine?
N-(4-chloro-1-methoxybutan-2-yl)-1H-benzimidazol-2-amine has a molecular weight of 253.73 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1-methoxybutan-2-yl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 106153820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).