2-(chloromethyl)-1-methylbenzimidazole;ethane;1-methylbenzimidazole-2-carbaldehyde;(1-methylbenzimidazol-2-yl)methanol

C33H45ClN6O2 — CID 159813783

IUPAC2-(chloromethyl)-1-methylbenzimidazole;ethane;1-methylbenzimidazole-2-carbaldehyde;(1-methylbenzimidazol-2-yl)methanol
SMILESCC.CC.CC.Cn1c(C=O)nc2ccccc21.Cn1c(CCl)nc2ccccc21.Cn1c(CO)nc2ccccc21
InChIInChI=1S/C9H9ClN2.C9H10N2O.C9H8N2O.3C2H6/c1-12-8-5-3-2-4-7(8)11-9(12)6-10;2*1-11-8-5-3-2-4-7(8)10-9(11)6-12;3*1-2/h2-5H,6H2,1H3;2-5,12H,6H2,1H3;2-6H,1H3;3*1-2H3
InChIKeyNLIZIYWWWMQOCI-UHFFFAOYSA-N
MW593.22 g/mol
LogP7.84
Rot. Bonds3

About 2-(chloromethyl)-1-methylbenzimidazole;ethane;1-methylbenzimidazole-2-carbaldehyde;(1-methylbenzimidazol-2-yl)methanol

2-(chloromethyl)-1-methylbenzimidazole;ethane;1-methylbenzimidazole-2-carbaldehyde;(1-methylbenzimidazol-2-yl)methanol (PubChem CID 159813783) has the molecular formula C33H45ClN6O2 and a molecular weight of 593.22 g/mol. Its IUPAC name is 2-(chloromethyl)-1-methylbenzimidazole;ethane;1-methylbenzimidazole-2-carbaldehyde;(1-methylbenzimidazol-2-yl)methanol.

Molecular Properties

Compound Name2-(chloromethyl)-1-methylbenzimidazole;ethane;1-methylbenzimidazole-2-carbaldehyde;(1-methylbenzimidazol-2-yl)methanol
PubChem CID159813783
Molecular FormulaC33H45ClN6O2
Molecular Weight593.22 g/mol
Exact Mass592.33
IUPAC Name2-(chloromethyl)-1-methylbenzimidazole;ethane;1-methylbenzimidazole-2-carbaldehyde;(1-methylbenzimidazol-2-yl)methanol
SMILESCC.CC.CC.Cn1c(C=O)nc2ccccc21.Cn1c(CCl)nc2ccccc21.Cn1c(CO)nc2ccccc21
InChIInChI=1S/C9H9ClN2.C9H10N2O.C9H8N2O.3C2H6/c1-12-8-5-3-2-4-7(8)11-9(12)6-10;2*1-11-8-5-3-2-4-7(8)10-9(11)6-12;3*1-2/h2-5H,6H2,1H3;2-5,12H,6H2,1H3;2-6H,1H3;3*1-2H3
InChIKeyNLIZIYWWWMQOCI-UHFFFAOYSA-N
XLogP7.84
TPSA90.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.22
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(1-methylbenzimidazol-2-yl)propan-1-ol
CID 4585215
6-chloro-1-methylbenzimidazole-2-carbaldehyde
CID 45078056
N-[(1-methylbenzimidazol-2-yl)methylidene]hydroxylamine
CID 18173
ethane;2-(hydroxymethyl)-3-methylquinazolin-4-one
CID 91302678
2-(4-chlorobut-2-ynyl)-1-methylbenzimidazole
CID 79754296
2-(4-chlorobutyl)-1-methylbenzimidazole
CID 43142612
1-methyl-2-[4-(1-methylbenzimidazol-2-yl)butyl]benzimidazole
CID 171320881
2-(iodomethyl)-1-methylbenzimidazole
CID 20803299
3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid
CID 593912
2-[bis[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid
CID 101152444
2-[(1-methylbenzimidazol-2-yl)methyl]phenol
CID 14452296
3-(1-methylbenzimidazol-2-yl)propanoate
CID 7036074

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-methylbenzimidazole;ethane;1-methylbenzimidazole-2-carbaldehyde;(1-methylbenzimidazol-2-yl)methanol?
The IUPAC name of 2-(chloromethyl)-1-methylbenzimidazole;ethane;1-methylbenzimidazole-2-carbaldehyde;(1-methylbenzimidazol-2-yl)methanol (CID 159813783) is 2-(chloromethyl)-1-methylbenzimidazole;ethane;1-methylbenzimidazole-2-carbaldehyde;(1-methylbenzimidazol-2-yl)methanol.
What is the SMILES notation for 2-(chloromethyl)-1-methylbenzimidazole;ethane;1-methylbenzimidazole-2-carbaldehyde;(1-methylbenzimidazol-2-yl)methanol?
The canonical SMILES for 2-(chloromethyl)-1-methylbenzimidazole;ethane;1-methylbenzimidazole-2-carbaldehyde;(1-methylbenzimidazol-2-yl)methanol is CC.CC.CC.Cn1c(C=O)nc2ccccc21.Cn1c(CCl)nc2ccccc21.Cn1c(CO)nc2ccccc21.
What is the InChIKey of 2-(chloromethyl)-1-methylbenzimidazole;ethane;1-methylbenzimidazole-2-carbaldehyde;(1-methylbenzimidazol-2-yl)methanol?
The InChIKey is NLIZIYWWWMQOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2.C9H10N2O.C9H8N2O.3C2H6/c1-12-8-5-3-2-4-7(8)11-9(12)6-10;2*1-11-8-5-3-2-4-7(8)10-9(11)6-12;3*1-2/h2-5H,6H2,1H3;2-5,12H,6H2,1H3;2-6H,1H3;3*1-2H3.
What are the key properties of 2-(chloromethyl)-1-methylbenzimidazole;ethane;1-methylbenzimidazole-2-carbaldehyde;(1-methylbenzimidazol-2-yl)methanol?
2-(chloromethyl)-1-methylbenzimidazole;ethane;1-methylbenzimidazole-2-carbaldehyde;(1-methylbenzimidazol-2-yl)methanol has a molecular weight of 593.22 g/mol, XLogP of 7.84, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-methylbenzimidazole;ethane;1-methylbenzimidazole-2-carbaldehyde;(1-methylbenzimidazol-2-yl)methanol is sourced from PubChem (CID 159813783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).