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

C19H21ClN3O2+ — CID 7361851

IUPAC(2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
SMILESC=CCn1c(N)[n+](C[C@H](O)COc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C19H20ClN3O2/c1-2-11-22-17-5-3-4-6-18(17)23(19(22)21)12-15(24)13-25-16-9-7-14(20)8-10-16/h2-10,15,21,24H,1,11-13H2/p+1/t15-/m0/s1
InChIKeyUIEXGTBWIWQHIP-HNNXBMFYSA-O
MW358.85 g/mol
LogP2.79
Rot. Bonds7

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

(2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol (PubChem CID 7361851) has the molecular formula C19H21ClN3O2+ and a molecular weight of 358.85 g/mol. Its IUPAC name is (2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
PubChem CID7361851
Molecular FormulaC19H21ClN3O2+
Molecular Weight358.85 g/mol
Exact Mass358.13
IUPAC Name(2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
SMILESC=CCn1c(N)[n+](C[C@H](O)COc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C19H20ClN3O2/c1-2-11-22-17-5-3-4-6-18(17)23(19(22)21)12-15(24)13-25-16-9-7-14(20)8-10-16/h2-10,15,21,24H,1,11-13H2/p+1/t15-/m0/s1
InChIKeyUIEXGTBWIWQHIP-HNNXBMFYSA-O
XLogP2.79
TPSA64.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 6948125
1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 4000409
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-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride
CID 44660355
1-(4-chlorophenoxy)-3-(2-imino-3-prop-2-enylbenzimidazol-1-yl)propan-2-ol
CID 2858826
1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride
CID 163331869
2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride
CID 44659797
(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6983915
2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanol chloride
CID 44658060
(2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 7093397
1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride
CID 44661521

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol (CID 7361851) is (2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol is C=CCn1c(N)[n+](C[C@H](O)COc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of (2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol?
The InChIKey is UIEXGTBWIWQHIP-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H20ClN3O2/c1-2-11-22-17-5-3-4-6-18(17)23(19(22)21)12-15(24)13-25-16-9-7-14(20)8-10-16/h2-10,15,21,24H,1,11-13H2/p+1/t15-/m0/s1.
What are the key properties of (2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol?
(2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol has a molecular weight of 358.85 g/mol, XLogP of 2.79, 7 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-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol is sourced from PubChem (CID 7361851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).