N'-butan-2-yl-N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]propane-1,3-diamine

C19H23Cl2N5O2 — CID 89180615

IUPACN'-butan-2-yl-N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]propane-1,3-diamine
SMILESCCC(C)N(CCCN)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C19H23Cl2N5O2/c1-3-13(2)25(10-4-9-22)15-7-5-14(6-8-15)23-24-19-17(20)11-16(26(27)28)12-18(19)21/h5-8,11-13H,3-4,9-10,22H2,1-2H3/b24-23+
InChIKeyWAVAYRONPDGMGF-WCWDXBQESA-N
MW424.33 g/mol
LogP6.27
Rot. Bonds9

About N'-butan-2-yl-N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]propane-1,3-diamine

N'-butan-2-yl-N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]propane-1,3-diamine (PubChem CID 89180615) has the molecular formula C19H23Cl2N5O2 and a molecular weight of 424.33 g/mol. Its IUPAC name is N'-butan-2-yl-N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-butan-2-yl-N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]propane-1,3-diamine
PubChem CID89180615
Molecular FormulaC19H23Cl2N5O2
Molecular Weight424.33 g/mol
Exact Mass423.12
IUPAC NameN'-butan-2-yl-N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]propane-1,3-diamine
SMILESCCC(C)N(CCCN)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C19H23Cl2N5O2/c1-3-13(2)25(10-4-9-22)15-7-5-14(6-8-15)23-24-19-17(20)11-16(26(27)28)12-18(19)21/h5-8,11-13H,3-4,9-10,22H2,1-2H3/b24-23+
InChIKeyWAVAYRONPDGMGF-WCWDXBQESA-N
XLogP6.27
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.33
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride
CID 3019926
2-[N-butyl-4-[(4-nitrophenyl)diazenyl]anilino]propan-1-ol
CID 19819197
2-[N-(2-hydroxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propan-1-ol
CID 88568422
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]benzonitrile
CID 163994512
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-N-ethyl-N,3-dimethylaniline
CID 154532686
2-[N-hexyl-4-[(4-nitrophenyl)diazenyl]anilino]butan-1-ol
CID 19819187
3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]propan-1-ol
CID 122210485
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
amino-[2-[2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl]-dimethylazanium chloride
CID 71438179
2-[4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]ethanol
CID 141406177
4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-methoxyethyl)aniline
CID 71320186
N,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline
CID 86120497

Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]propane-1,3-diamine?
The IUPAC name of N'-butan-2-yl-N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]propane-1,3-diamine (CID 89180615) is N'-butan-2-yl-N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]propane-1,3-diamine.
What is the SMILES notation for N'-butan-2-yl-N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]propane-1,3-diamine?
The canonical SMILES for N'-butan-2-yl-N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]propane-1,3-diamine is CCC(C)N(CCCN)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of N'-butan-2-yl-N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]propane-1,3-diamine?
The InChIKey is WAVAYRONPDGMGF-WCWDXBQESA-N. The full InChI is InChI=1S/C19H23Cl2N5O2/c1-3-13(2)25(10-4-9-22)15-7-5-14(6-8-15)23-24-19-17(20)11-16(26(27)28)12-18(19)21/h5-8,11-13H,3-4,9-10,22H2,1-2H3/b24-23+.
What are the key properties of N'-butan-2-yl-N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]propane-1,3-diamine?
N'-butan-2-yl-N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]propane-1,3-diamine has a molecular weight of 424.33 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]propane-1,3-diamine is sourced from PubChem (CID 89180615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).