1-N-tert-butyl-3-N-(4-chlorophenyl)-4-nitrosobenzene-1,3-diamine

C16H18ClN3O — CID 71681430

IUPAC1-N-tert-butyl-3-N-(4-chlorophenyl)-4-nitrosobenzene-1,3-diamine
SMILESCC(C)(C)Nc1ccc(N=O)c(Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H18ClN3O/c1-16(2,3)19-13-8-9-14(20-21)15(10-13)18-12-6-4-11(17)5-7-12/h4-10,18-19H,1-3H3
InChIKeyDFWPECKSJNHHLR-UHFFFAOYSA-N
MW303.79 g/mol
LogP5.69
Rot. Bonds4

About 1-N-tert-butyl-3-N-(4-chlorophenyl)-4-nitrosobenzene-1,3-diamine

1-N-tert-butyl-3-N-(4-chlorophenyl)-4-nitrosobenzene-1,3-diamine (PubChem CID 71681430) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-N-tert-butyl-3-N-(4-chlorophenyl)-4-nitrosobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-tert-butyl-3-N-(4-chlorophenyl)-4-nitrosobenzene-1,3-diamine
PubChem CID71681430
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name1-N-tert-butyl-3-N-(4-chlorophenyl)-4-nitrosobenzene-1,3-diamine
SMILESCC(C)(C)Nc1ccc(N=O)c(Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H18ClN3O/c1-16(2,3)19-13-8-9-14(20-21)15(10-13)18-12-6-4-11(17)5-7-12/h4-10,18-19H,1-3H3
InChIKeyDFWPECKSJNHHLR-UHFFFAOYSA-N
XLogP5.69
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.79
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-N-tert-butyl-3-N-(4-chlorophenyl)-4-nitrosobenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-tert-butyl-3-N-(4-chlorophenyl)-4-nitrosobenzene-1,3-diamine?
The IUPAC name of 1-N-tert-butyl-3-N-(4-chlorophenyl)-4-nitrosobenzene-1,3-diamine (CID 71681430) is 1-N-tert-butyl-3-N-(4-chlorophenyl)-4-nitrosobenzene-1,3-diamine.
What is the SMILES notation for 1-N-tert-butyl-3-N-(4-chlorophenyl)-4-nitrosobenzene-1,3-diamine?
The canonical SMILES for 1-N-tert-butyl-3-N-(4-chlorophenyl)-4-nitrosobenzene-1,3-diamine is CC(C)(C)Nc1ccc(N=O)c(Nc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-N-tert-butyl-3-N-(4-chlorophenyl)-4-nitrosobenzene-1,3-diamine?
The InChIKey is DFWPECKSJNHHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-16(2,3)19-13-8-9-14(20-21)15(10-13)18-12-6-4-11(17)5-7-12/h4-10,18-19H,1-3H3.
What are the key properties of 1-N-tert-butyl-3-N-(4-chlorophenyl)-4-nitrosobenzene-1,3-diamine?
1-N-tert-butyl-3-N-(4-chlorophenyl)-4-nitrosobenzene-1,3-diamine has a molecular weight of 303.79 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-tert-butyl-3-N-(4-chlorophenyl)-4-nitrosobenzene-1,3-diamine is sourced from PubChem (CID 71681430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).