5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one chloride

C14H21ClN3O2- — CID 53314625

IUPAC5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one chloride
SMILESCCC(CO)NCc1ccc2c(c1)n(C)c(=O)n2C.[Cl-]
InChIInChI=1S/C14H21N3O2.ClH/c1-4-11(9-18)15-8-10-5-6-12-13(7-10)17(3)14(19)16(12)2;/h5-7,11,15,18H,4,8-9H2,1-3H3;1H/p-1
InChIKeyVNEJMEGYDPHZDK-UHFFFAOYSA-M
MW298.79 g/mol
LogP-2.26
Rot. Bonds5

About 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one chloride

5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one chloride (PubChem CID 53314625) has the molecular formula C14H21ClN3O2- and a molecular weight of 298.79 g/mol. Its IUPAC name is 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one chloride.

Molecular Properties

Compound Name5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one chloride
PubChem CID53314625
Molecular FormulaC14H21ClN3O2-
Molecular Weight298.79 g/mol
Exact Mass298.13
IUPAC Name5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one chloride
SMILESCCC(CO)NCc1ccc2c(c1)n(C)c(=O)n2C.[Cl-]
InChIInChI=1S/C14H21N3O2.ClH/c1-4-11(9-18)15-8-10-5-6-12-13(7-10)17(3)14(19)16(12)2;/h5-7,11,15,18H,4,8-9H2,1-3H3;1H/p-1
InChIKeyVNEJMEGYDPHZDK-UHFFFAOYSA-M
XLogP-2.26
TPSA59.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 5-2.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(9-ethylcarbazol-3-yl)methylamino]butan-1-ol
CID 7425045
1,3-dimethyl-5-[[[(1S)-1-phenylbutyl]amino]methyl]benzimidazol-2-one
CID 41494700
1,3-dimethyl-5-[[[(2S)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]benzimidazol-2-one
CID 95132562
(2R)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]butan-1-ol
CID 113498869
5-[(tert-butylamino)methyl]-1,3-dimethylbenzimidazol-2-one
CID 6472192
1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-propylurea
CID 110775432
5-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 28724674
(2R)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol
CID 103924355
(2S)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol
CID 105026288
2-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]phenol
CID 60657425
5-[[1-(3-methoxyphenyl)propan-2-ylamino]methyl]-1,3-dimethylbenzimidazol-2-one
CID 50983129
2-[(3-chloro-4-fluorophenyl)methylamino]butan-1-ol
CID 75355893

Frequently Asked Questions

What is the IUPAC name of 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one chloride?
The IUPAC name of 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one chloride (CID 53314625) is 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one chloride.
What is the SMILES notation for 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one chloride?
The canonical SMILES for 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one chloride is CCC(CO)NCc1ccc2c(c1)n(C)c(=O)n2C.[Cl-].
What is the InChIKey of 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one chloride?
The InChIKey is VNEJMEGYDPHZDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21N3O2.ClH/c1-4-11(9-18)15-8-10-5-6-12-13(7-10)17(3)14(19)16(12)2;/h5-7,11,15,18H,4,8-9H2,1-3H3;1H/p-1.
What are the key properties of 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one chloride?
5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one chloride has a molecular weight of 298.79 g/mol, XLogP of -2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one chloride is sourced from PubChem (CID 53314625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).