(2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol

C18H21ClN3O2+ — CID 6948125

IUPAC(2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
SMILESCCn1c(N)[n+](C[C@H](O)COc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H20ClN3O2/c1-2-21-16-5-3-4-6-17(16)22(18(21)20)11-14(23)12-24-15-9-7-13(19)8-10-15/h3-10,14,20,23H,2,11-12H2,1H3/p+1/t14-/m0/s1
InChIKeyKQSAGMZSPCTLJX-AWEZNQCLSA-O
MW346.84 g/mol
LogP2.62
Rot. Bonds6

About (2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol

(2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol (PubChem CID 6948125) has the molecular formula C18H21ClN3O2+ and a molecular weight of 346.84 g/mol. Its IUPAC name is (2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
PubChem CID6948125
Molecular FormulaC18H21ClN3O2+
Molecular Weight346.84 g/mol
Exact Mass346.13
IUPAC Name(2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
SMILESCCn1c(N)[n+](C[C@H](O)COc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H20ClN3O2/c1-2-21-16-5-3-4-6-17(16)22(18(21)20)11-14(23)12-24-15-9-7-13(19)8-10-15/h3-10,14,20,23H,2,11-12H2,1H3/p+1/t14-/m0/s1
InChIKeyKQSAGMZSPCTLJX-AWEZNQCLSA-O
XLogP2.62
TPSA64.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 4000409
(2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 7361851
(1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
CID 7308188
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 4161435
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride
CID 44662233
1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide
CID 123132390
(2R)-1-(2,3-diethylbenzimidazol-1-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 806319
1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride
CID 44661521
(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6983915
(2S)-1-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 7120955
2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
CID 4529571
(2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 7093397

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol (CID 6948125) is (2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol is CCn1c(N)[n+](C[C@H](O)COc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of (2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol?
The InChIKey is KQSAGMZSPCTLJX-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H20ClN3O2/c1-2-21-16-5-3-4-6-17(16)22(18(21)20)11-14(23)12-24-15-9-7-13(19)8-10-15/h3-10,14,20,23H,2,11-12H2,1H3/p+1/t14-/m0/s1.
What are the key properties of (2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol?
(2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol has a molecular weight of 346.84 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol is sourced from PubChem (CID 6948125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).