3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine

C19H21Cl2N3O — CID 66528638

IUPAC3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine
SMILESCCOc1c(Cl)cc(Cl)cc1CNCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C19H21Cl2N3O/c1-2-25-19-13(10-14(20)11-15(19)21)12-22-9-5-8-18-23-16-6-3-4-7-17(16)24-18/h3-4,6-7,10-11,22H,2,5,8-9,12H2,1H3,(H,23,24)
InChIKeyBHTPNLGRWGVOQY-UHFFFAOYSA-N
MW378.30 g/mol
LogP4.99
Rot. Bonds8

About 3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine

3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine (PubChem CID 66528638) has the molecular formula C19H21Cl2N3O and a molecular weight of 378.30 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine
PubChem CID66528638
Molecular FormulaC19H21Cl2N3O
Molecular Weight378.30 g/mol
Exact Mass377.11
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine
SMILESCCOc1c(Cl)cc(Cl)cc1CNCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C19H21Cl2N3O/c1-2-25-19-13(10-14(20)11-15(19)21)12-22-9-5-8-18-23-16-6-3-4-7-17(16)24-18/h3-4,6-7,10-11,22H,2,5,8-9,12H2,1H3,(H,23,24)
InChIKeyBHTPNLGRWGVOQY-UHFFFAOYSA-N
XLogP4.99
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-1-amine
CID 66529012
2-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-methoxyphenyl)methyl]ethanamine
CID 66526850
3-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine
CID 66529005
3-(1H-benzimidazol-2-yl)-N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66528626
2-(1H-benzimidazol-2-yl)-N-[(2-chloro-4,5-diethoxyphenyl)methyl]ethanamine
CID 66538100
3-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
CID 66538056
3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 66529083
3-(1H-benzimidazol-2-yl)-N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 66537626
3-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66528933
3-(1H-benzimidazol-2-yl)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine
CID 66528565
2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine
CID 66537551
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine
CID 4717568

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine (CID 66528638) is 3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine is CCOc1c(Cl)cc(Cl)cc1CNCCCc1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine?
The InChIKey is BHTPNLGRWGVOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O/c1-2-25-19-13(10-14(20)11-15(19)21)12-22-9-5-8-18-23-16-6-3-4-7-17(16)24-18/h3-4,6-7,10-11,22H,2,5,8-9,12H2,1H3,(H,23,24).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine?
3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine has a molecular weight of 378.30 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 66528638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).