2-(3,5-dichloro-4-propoxyphenyl)-3H-benzimidazol-5-amine

C16H15Cl2N3O — CID 83953103

IUPAC2-(3,5-dichloro-4-propoxyphenyl)-3H-benzimidazol-5-amine
SMILESCCCOc1c(Cl)cc(-c2nc3ccc(N)cc3[nH]2)cc1Cl
InChIInChI=1S/C16H15Cl2N3O/c1-2-5-22-15-11(17)6-9(7-12(15)18)16-20-13-4-3-10(19)8-14(13)21-16/h3-4,6-8H,2,5,19H2,1H3,(H,20,21)
InChIKeyTWTAVFNVBGHCIO-UHFFFAOYSA-N
MW336.22 g/mol
LogP4.91
Rot. Bonds4

About 2-(3,5-dichloro-4-propoxyphenyl)-3H-benzimidazol-5-amine

2-(3,5-dichloro-4-propoxyphenyl)-3H-benzimidazol-5-amine (PubChem CID 83953103) has the molecular formula C16H15Cl2N3O and a molecular weight of 336.22 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-propoxyphenyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(3,5-dichloro-4-propoxyphenyl)-3H-benzimidazol-5-amine
PubChem CID83953103
Molecular FormulaC16H15Cl2N3O
Molecular Weight336.22 g/mol
Exact Mass335.06
IUPAC Name2-(3,5-dichloro-4-propoxyphenyl)-3H-benzimidazol-5-amine
SMILESCCCOc1c(Cl)cc(-c2nc3ccc(N)cc3[nH]2)cc1Cl
InChIInChI=1S/C16H15Cl2N3O/c1-2-5-22-15-11(17)6-9(7-12(15)18)16-20-13-4-3-10(19)8-14(13)21-16/h3-4,6-8H,2,5,19H2,1H3,(H,20,21)
InChIKeyTWTAVFNVBGHCIO-UHFFFAOYSA-N
XLogP4.91
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dichloro-4-ethoxyphenyl)-3H-benzimidazol-5-amine
CID 83953091
2-(3-chloro-4-ethoxy-5-methoxyphenyl)-3H-benzimidazol-5-amine
CID 83953290
4-(6-propoxy-1H-benzimidazol-2-yl)aniline
CID 82331892
2-[4-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazol-5-amine
CID 3091495
5,6-dichloro-2-(3-propoxyphenyl)-1H-benzimidazole
CID 82005589
2-(3-bromo-5-chloro-4-ethoxyphenyl)-1H-benzimidazole
CID 168554522
4-(6-amino-1H-benzimidazol-2-yl)phenol
CID 763218
4-(6-amino-1H-benzimidazol-2-yl)phenol dichloride
CID 135987130
2-chloro-6-ethoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenol
CID 136822282
2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole
CID 110535997
4-(6-amino-1H-benzimidazol-2-yl)benzonitrile
CID 19921448
2-thiophen-3-yl-3H-benzimidazol-5-amine
CID 24692071

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-propoxyphenyl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(3,5-dichloro-4-propoxyphenyl)-3H-benzimidazol-5-amine (CID 83953103) is 2-(3,5-dichloro-4-propoxyphenyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(3,5-dichloro-4-propoxyphenyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(3,5-dichloro-4-propoxyphenyl)-3H-benzimidazol-5-amine is CCCOc1c(Cl)cc(-c2nc3ccc(N)cc3[nH]2)cc1Cl.
What is the InChIKey of 2-(3,5-dichloro-4-propoxyphenyl)-3H-benzimidazol-5-amine?
The InChIKey is TWTAVFNVBGHCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O/c1-2-5-22-15-11(17)6-9(7-12(15)18)16-20-13-4-3-10(19)8-14(13)21-16/h3-4,6-8H,2,5,19H2,1H3,(H,20,21).
What are the key properties of 2-(3,5-dichloro-4-propoxyphenyl)-3H-benzimidazol-5-amine?
2-(3,5-dichloro-4-propoxyphenyl)-3H-benzimidazol-5-amine has a molecular weight of 336.22 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-propoxyphenyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 83953103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).