N,N-dimethyl-N'-[(4-nitrophenyl)diazenyl]-N'-phenylpropane-1,3-diamine

C17H21N5O2 — CID 45481706

IUPACN,N-dimethyl-N'-[(4-nitrophenyl)diazenyl]-N'-phenylpropane-1,3-diamine
SMILESCN(C)CCCN(/N=N/c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H21N5O2/c1-20(2)13-6-14-21(16-7-4-3-5-8-16)19-18-15-9-11-17(12-10-15)22(23)24/h3-5,7-12H,6,13-14H2,1-2H3/b19-18+
InChIKeyXFDFHGDBCYBIMU-VHEBQXMUSA-N
MW327.39 g/mol
LogP4.05
Rot. Bonds8

About N,N-dimethyl-N'-[(4-nitrophenyl)diazenyl]-N'-phenylpropane-1,3-diamine

N,N-dimethyl-N'-[(4-nitrophenyl)diazenyl]-N'-phenylpropane-1,3-diamine (PubChem CID 45481706) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is N,N-dimethyl-N'-[(4-nitrophenyl)diazenyl]-N'-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN,N-dimethyl-N'-[(4-nitrophenyl)diazenyl]-N'-phenylpropane-1,3-diamine
PubChem CID45481706
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC NameN,N-dimethyl-N'-[(4-nitrophenyl)diazenyl]-N'-phenylpropane-1,3-diamine
SMILESCN(C)CCCN(/N=N/c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H21N5O2/c1-20(2)13-6-14-21(16-7-4-3-5-8-16)19-18-15-9-11-17(12-10-15)22(23)24/h3-5,7-12H,6,13-14H2,1-2H3/b19-18+
InChIKeyXFDFHGDBCYBIMU-VHEBQXMUSA-N
XLogP4.05
TPSA74.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Disperse orange 25
CID 92278
Solvent Yellow 56
CID 17204
N,N-Dimethyl-4-nitroaniline
CID 7491
Disperse red 1
CID 17886
Piperidine, 1-(4-nitrophenyl)-
CID 81049
4-Nitrotriphenylamine
CID 350141
N,N-diethyl-4-nitrosoaniline
CID 67115
N,N-Diethyl-4-nitrobenzenamine
CID 75185
N-Methyl-4-nitro-N-nitrosobenzenamine
CID 13671
1-(4-Nitrophenyl)pyrrolidine
CID 352305
4'-Nitro-4-dimethylaminoazobenzene
CID 17225
1-(4-Fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 2765094

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[(4-nitrophenyl)diazenyl]-N'-phenylpropane-1,3-diamine?
The IUPAC name of N,N-dimethyl-N'-[(4-nitrophenyl)diazenyl]-N'-phenylpropane-1,3-diamine (CID 45481706) is N,N-dimethyl-N'-[(4-nitrophenyl)diazenyl]-N'-phenylpropane-1,3-diamine.
What is the SMILES notation for N,N-dimethyl-N'-[(4-nitrophenyl)diazenyl]-N'-phenylpropane-1,3-diamine?
The canonical SMILES for N,N-dimethyl-N'-[(4-nitrophenyl)diazenyl]-N'-phenylpropane-1,3-diamine is CN(C)CCCN(/N=N/c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of N,N-dimethyl-N'-[(4-nitrophenyl)diazenyl]-N'-phenylpropane-1,3-diamine?
The InChIKey is XFDFHGDBCYBIMU-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-20(2)13-6-14-21(16-7-4-3-5-8-16)19-18-15-9-11-17(12-10-15)22(23)24/h3-5,7-12H,6,13-14H2,1-2H3/b19-18+.
What are the key properties of N,N-dimethyl-N'-[(4-nitrophenyl)diazenyl]-N'-phenylpropane-1,3-diamine?
N,N-dimethyl-N'-[(4-nitrophenyl)diazenyl]-N'-phenylpropane-1,3-diamine has a molecular weight of 327.39 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[(4-nitrophenyl)diazenyl]-N'-phenylpropane-1,3-diamine is sourced from PubChem (CID 45481706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).