(1S)-1-[5,6-dichloro-1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine

C19H21Cl2N3O — CID 54758435

IUPAC(1S)-1-[5,6-dichloro-1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine
SMILESCOc1cccc(Cn2c([C@@H](N)C(C)C)nc3cc(Cl)c(Cl)cc32)c1
InChIInChI=1S/C19H21Cl2N3O/c1-11(2)18(22)19-23-16-8-14(20)15(21)9-17(16)24(19)10-12-5-4-6-13(7-12)25-3/h4-9,11,18H,10,22H2,1-3H3/t18-/m0/s1
InChIKeyJWMZHLZGQMLKDD-SFHVURJKSA-N
MW378.30 g/mol
LogP5.06
Rot. Bonds5

About (1S)-1-[5,6-dichloro-1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine

(1S)-1-[5,6-dichloro-1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine (PubChem CID 54758435) has the molecular formula C19H21Cl2N3O and a molecular weight of 378.30 g/mol. Its IUPAC name is (1S)-1-[5,6-dichloro-1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[5,6-dichloro-1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine
PubChem CID54758435
Molecular FormulaC19H21Cl2N3O
Molecular Weight378.30 g/mol
Exact Mass377.11
IUPAC Name(1S)-1-[5,6-dichloro-1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine
SMILESCOc1cccc(Cn2c([C@@H](N)C(C)C)nc3cc(Cl)c(Cl)cc32)c1
InChIInChI=1S/C19H21Cl2N3O/c1-11(2)18(22)19-23-16-8-14(20)15(21)9-17(16)24(19)10-12-5-4-6-13(7-12)25-3/h4-9,11,18H,10,22H2,1-3H3/t18-/m0/s1
InChIKeyJWMZHLZGQMLKDD-SFHVURJKSA-N
XLogP5.06
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.30
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5,6-dichloro-1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine?
The IUPAC name of (1S)-1-[5,6-dichloro-1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine (CID 54758435) is (1S)-1-[5,6-dichloro-1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine.
What is the SMILES notation for (1S)-1-[5,6-dichloro-1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine?
The canonical SMILES for (1S)-1-[5,6-dichloro-1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine is COc1cccc(Cn2c([C@@H](N)C(C)C)nc3cc(Cl)c(Cl)cc32)c1.
What is the InChIKey of (1S)-1-[5,6-dichloro-1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine?
The InChIKey is JWMZHLZGQMLKDD-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21Cl2N3O/c1-11(2)18(22)19-23-16-8-14(20)15(21)9-17(16)24(19)10-12-5-4-6-13(7-12)25-3/h4-9,11,18H,10,22H2,1-3H3/t18-/m0/s1.
What are the key properties of (1S)-1-[5,6-dichloro-1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine?
(1S)-1-[5,6-dichloro-1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine has a molecular weight of 378.30 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5,6-dichloro-1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 54758435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).