N,N-diethyl-6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexan-1-amine

C22H30N4O3 — CID 101077613

IUPACN,N-diethyl-6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexan-1-amine
SMILESCCN(CC)CCCCCCOc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H30N4O3/c1-3-25(4-2)17-7-5-6-8-18-29-22-15-11-20(12-16-22)24-23-19-9-13-21(14-10-19)26(27)28/h9-16H,3-8,17-18H2,1-2H3/b24-23+
InChIKeyWHFZHWZXINTBEP-WCWDXBQESA-N
MW398.51 g/mol
LogP6.29
Rot. Bonds13

About N,N-diethyl-6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexan-1-amine

N,N-diethyl-6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexan-1-amine (PubChem CID 101077613) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N,N-diethyl-6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexan-1-amine
PubChem CID101077613
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN,N-diethyl-6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexan-1-amine
SMILESCCN(CC)CCCCCCOc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H30N4O3/c1-3-25(4-2)17-7-5-6-8-18-29-22-15-11-20(12-16-22)24-23-19-9-13-21(14-10-19)26(27)28/h9-16H,3-8,17-18H2,1-2H3/b24-23+
InChIKeyWHFZHWZXINTBEP-WCWDXBQESA-N
XLogP6.29
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Analyze N,N-diethyl-6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexan-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

N,N-diethyl-10-[4-[(4-nitrophenyl)diazenyl]phenoxy]decan-1-amine
CID 101457870
N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
CID 19863387
(4-nitrophenyl)-[4-[8-[4-[(4-nitrophenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 102425996
N,N-diethyl-2-[4-[[(4-nitrophenyl)diazenyl]methyl]phenoxy]ethanamine
CID 112758541
1-nitro-4-octadecoxybenzene
CID 4258205
[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284
(4-nitrophenyl)-[4-(3-trimethoxysilylpropoxy)phenyl]diazene
CID 86173257
[4-(3-methylbutoxy)phenyl]-(4-nitrophenyl)diazene
CID 177395808
dihexyl (2S,3R)-2,3-bis[6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexoxy]butanedioate
CID 102383801
10-[4-[[4-[10-(dimethylamino)decoxy]phenyl]diazenyl]phenoxy]-N,N-dimethyldecan-1-amine
CID 101082704
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol
CID 101231376

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexan-1-amine?
The IUPAC name of N,N-diethyl-6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexan-1-amine (CID 101077613) is N,N-diethyl-6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexan-1-amine.
What is the SMILES notation for N,N-diethyl-6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexan-1-amine?
The canonical SMILES for N,N-diethyl-6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexan-1-amine is CCN(CC)CCCCCCOc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N,N-diethyl-6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexan-1-amine?
The InChIKey is WHFZHWZXINTBEP-WCWDXBQESA-N. The full InChI is InChI=1S/C22H30N4O3/c1-3-25(4-2)17-7-5-6-8-18-29-22-15-11-20(12-16-22)24-23-19-9-13-21(14-10-19)26(27)28/h9-16H,3-8,17-18H2,1-2H3/b24-23+.
What are the key properties of N,N-diethyl-6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexan-1-amine?
N,N-diethyl-6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexan-1-amine has a molecular weight of 398.51 g/mol, XLogP of 6.29, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexan-1-amine is sourced from PubChem (CID 101077613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).