N'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine

C18H21N3O2 — CID 90277351

IUPACN'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine
SMILESCCN(CCN)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H21N3O2/c1-2-20(14-13-19)17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)21(22)23/h3-12H,2,13-14,19H2,1H3/b4-3+
InChIKeyGLJQCVNBHCKUQQ-ONEGZZNKSA-N
MW311.39 g/mol
LogP3.55
Rot. Bonds7

About N'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine

N'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine (PubChem CID 90277351) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is N'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine
PubChem CID90277351
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC NameN'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine
SMILESCCN(CCN)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H21N3O2/c1-2-20(14-13-19)17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)21(22)23/h3-12H,2,13-14,19H2,1H3/b4-3+
InChIKeyGLJQCVNBHCKUQQ-ONEGZZNKSA-N
XLogP3.55
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline
CID 67941461
(S)-2-[4-[2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethoxy-(4-nitrophenyl)methanol
CID 123457126
2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethyl 3,5-dinitrobenzoate
CID 59926070
N,N-diethyl-4-(4-nitrophenyl)aniline
CID 21449597
(N-ethyl-4-nitroanilino)methanol
CID 19938996
N,N-diethyl-4-[(Z)-2-nitroethenyl]aniline
CID 23774723
N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 114900637
N,N-bis(4-ethoxyphenyl)-4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 102288244
3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile
CID 102003294
N'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900661
N'-ethyl-N'-(6-nitroquinolin-2-yl)ethane-1,2-diamine
CID 114900667
7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one
CID 15686902

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine?
The IUPAC name of N'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine (CID 90277351) is N'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine?
The canonical SMILES for N'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine is CCN(CCN)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine?
The InChIKey is GLJQCVNBHCKUQQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-2-20(14-13-19)17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)21(22)23/h3-12H,2,13-14,19H2,1H3/b4-3+.
What are the key properties of N'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine?
N'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine has a molecular weight of 311.39 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine is sourced from PubChem (CID 90277351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).