3-benzhydryl-5-bromobenzene-1,2-diamine

C19H17BrN2 — CID 174901639

IUPAC3-benzhydryl-5-bromobenzene-1,2-diamine
SMILESNc1cc(Br)cc(C(c2ccccc2)c2ccccc2)c1N
InChIInChI=1S/C19H17BrN2/c20-15-11-16(19(22)17(21)12-15)18(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,18H,21-22H2
InChIKeyHQCCDKLATRZDDX-UHFFFAOYSA-N
MW353.26 g/mol
LogP4.79
Rot. Bonds3

About 3-benzhydryl-5-bromobenzene-1,2-diamine

3-benzhydryl-5-bromobenzene-1,2-diamine (PubChem CID 174901639) has the molecular formula C19H17BrN2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 3-benzhydryl-5-bromobenzene-1,2-diamine.

Molecular Properties

Compound Name3-benzhydryl-5-bromobenzene-1,2-diamine
PubChem CID174901639
Molecular FormulaC19H17BrN2
Molecular Weight353.26 g/mol
Exact Mass352.06
IUPAC Name3-benzhydryl-5-bromobenzene-1,2-diamine
SMILESNc1cc(Br)cc(C(c2ccccc2)c2ccccc2)c1N
InChIInChI=1S/C19H17BrN2/c20-15-11-16(19(22)17(21)12-15)18(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,18H,21-22H2
InChIKeyHQCCDKLATRZDDX-UHFFFAOYSA-N
XLogP4.79
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-5-bromobenzene-1,2-diamine?
The IUPAC name of 3-benzhydryl-5-bromobenzene-1,2-diamine (CID 174901639) is 3-benzhydryl-5-bromobenzene-1,2-diamine.
What is the SMILES notation for 3-benzhydryl-5-bromobenzene-1,2-diamine?
The canonical SMILES for 3-benzhydryl-5-bromobenzene-1,2-diamine is Nc1cc(Br)cc(C(c2ccccc2)c2ccccc2)c1N.
What is the InChIKey of 3-benzhydryl-5-bromobenzene-1,2-diamine?
The InChIKey is HQCCDKLATRZDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2/c20-15-11-16(19(22)17(21)12-15)18(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,18H,21-22H2.
What are the key properties of 3-benzhydryl-5-bromobenzene-1,2-diamine?
3-benzhydryl-5-bromobenzene-1,2-diamine has a molecular weight of 353.26 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-5-bromobenzene-1,2-diamine is sourced from PubChem (CID 174901639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).