4-bromo-2-N-butyl-2-N-phenylbenzene-1,2-diamine

C16H19BrN2 — CID 65342200

IUPAC4-bromo-2-N-butyl-2-N-phenylbenzene-1,2-diamine
SMILESCCCCN(c1ccccc1)c1cc(Br)ccc1N
InChIInChI=1S/C16H19BrN2/c1-2-3-11-19(14-7-5-4-6-8-14)16-12-13(17)9-10-15(16)18/h4-10,12H,2-3,11,18H2,1H3
InChIKeySZWGKHCEXFTEHH-UHFFFAOYSA-N
MW319.25 g/mol
LogP4.97
Rot. Bonds5

About 4-bromo-2-N-butyl-2-N-phenylbenzene-1,2-diamine

4-bromo-2-N-butyl-2-N-phenylbenzene-1,2-diamine (PubChem CID 65342200) has the molecular formula C16H19BrN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 4-bromo-2-N-butyl-2-N-phenylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-butyl-2-N-phenylbenzene-1,2-diamine
PubChem CID65342200
Molecular FormulaC16H19BrN2
Molecular Weight319.25 g/mol
Exact Mass318.07
IUPAC Name4-bromo-2-N-butyl-2-N-phenylbenzene-1,2-diamine
SMILESCCCCN(c1ccccc1)c1cc(Br)ccc1N
InChIInChI=1S/C16H19BrN2/c1-2-3-11-19(14-7-5-4-6-8-14)16-12-13(17)9-10-15(16)18/h4-10,12H,2-3,11,18H2,1H3
InChIKeySZWGKHCEXFTEHH-UHFFFAOYSA-N
XLogP4.97
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-N-butyl-2-N-methylbenzene-1,2-diamine
CID 65341463
N-butyl-N-phenylaniline;hydrobromide
CID 70419495
4-bromo-2-N,2-N-dipropylbenzene-1,2-diamine
CID 65341551
1-N-butyl-4-methyl-1-N-phenylbenzene-1,3-diamine
CID 64584977
2-amino-4-bromo-N-butyl-N-phenylbenzamide
CID 79705607
5-N-butyl-5-N-phenyl-1,3-benzothiazole-4,5-diamine
CID 64584206
4-amino-2-(N-butylanilino)benzoic acid
CID 64584256
N-butyl-2,4-difluoro-N-phenylaniline
CID 68652325
3-(aminomethyl)-5-bromo-N-butyl-N-phenylpyridin-2-amine
CID 64584277
2-(bromomethyl)-N-butyl-4-chloro-N-phenylaniline
CID 107084108
2-bromo-6-(N-butylanilino)benzenecarboximidamide
CID 114883833
2-(N-butylanilino)benzoic acid
CID 64586364

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-butyl-2-N-phenylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-butyl-2-N-phenylbenzene-1,2-diamine (CID 65342200) is 4-bromo-2-N-butyl-2-N-phenylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-butyl-2-N-phenylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-butyl-2-N-phenylbenzene-1,2-diamine is CCCCN(c1ccccc1)c1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-N-butyl-2-N-phenylbenzene-1,2-diamine?
The InChIKey is SZWGKHCEXFTEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2/c1-2-3-11-19(14-7-5-4-6-8-14)16-12-13(17)9-10-15(16)18/h4-10,12H,2-3,11,18H2,1H3.
What are the key properties of 4-bromo-2-N-butyl-2-N-phenylbenzene-1,2-diamine?
4-bromo-2-N-butyl-2-N-phenylbenzene-1,2-diamine has a molecular weight of 319.25 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-butyl-2-N-phenylbenzene-1,2-diamine is sourced from PubChem (CID 65342200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).