N'-(4-nitrophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethane-1,2-diamine

C18H21N3O3 — CID 4717853

IUPACN'-(4-nitrophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethane-1,2-diamine
SMILESC=CCOc1ccc(CNCCNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H21N3O3/c1-2-13-24-18-9-3-15(4-10-18)14-19-11-12-20-16-5-7-17(8-6-16)21(22)23/h2-10,19-20H,1,11-14H2
InChIKeyQEAQKDNGPYHKFT-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.36
Rot. Bonds10

About N'-(4-nitrophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethane-1,2-diamine

N'-(4-nitrophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethane-1,2-diamine (PubChem CID 4717853) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is N'-(4-nitrophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(4-nitrophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethane-1,2-diamine
PubChem CID4717853
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC NameN'-(4-nitrophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethane-1,2-diamine
SMILESC=CCOc1ccc(CNCCNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H21N3O3/c1-2-13-24-18-9-3-15(4-10-18)14-19-11-12-20-16-5-7-17(8-6-16)21(22)23/h2-10,19-20H,1,11-14H2
InChIKeyQEAQKDNGPYHKFT-UHFFFAOYSA-N
XLogP3.36
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 43226464
N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291539
4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid
CID 17157967
2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile
CID 28653376
1-nitro-4-(4-prop-2-enoxyphenyl)sulfanylbenzene
CID 90378892
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722316
N-[(4-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647770
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126182001
2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(4-nitrophenyl)acetamide
CID 9168252
tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate
CID 103740145
N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717790
N-[4-[(4-nitrophenyl)methoxy]phenyl]formamide
CID 134324420

Frequently Asked Questions

What is the IUPAC name of N'-(4-nitrophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-(4-nitrophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethane-1,2-diamine (CID 4717853) is N'-(4-nitrophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(4-nitrophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-(4-nitrophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethane-1,2-diamine is C=CCOc1ccc(CNCCNc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N'-(4-nitrophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethane-1,2-diamine?
The InChIKey is QEAQKDNGPYHKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-2-13-24-18-9-3-15(4-10-18)14-19-11-12-20-16-5-7-17(8-6-16)21(22)23/h2-10,19-20H,1,11-14H2.
What are the key properties of N'-(4-nitrophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethane-1,2-diamine?
N'-(4-nitrophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethane-1,2-diamine has a molecular weight of 327.38 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-nitrophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 4717853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).