3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine

C15H16ClN3O2 — CID 80750558

IUPAC3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(NCc2ccc(Cl)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H16ClN3O2/c1-2-17-13-7-14(9-15(8-13)19(20)21)18-10-11-3-5-12(16)6-4-11/h3-9,17-18H,2,10H2,1H3
InChIKeyLWEFOHJANDGUJI-UHFFFAOYSA-N
MW305.77 g/mol
LogP4.29
Rot. Bonds6

About 3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine

3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine (PubChem CID 80750558) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
PubChem CID80750558
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(NCc2ccc(Cl)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H16ClN3O2/c1-2-17-13-7-14(9-15(8-13)19(20)21)18-10-11-3-5-12(16)6-4-11/h3-9,17-18H,2,10H2,1H3
InChIKeyLWEFOHJANDGUJI-UHFFFAOYSA-N
XLogP4.29
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine
CID 80765251
1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 80828818
3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80888503
3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80768290
3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline
CID 29271564
N-benzyl-3-chloro-5-nitroaniline
CID 125116180
N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline
CID 106900069
N-[2-(4-chlorophenyl)ethyl]-3-hydrazinyl-5-nitroaniline
CID 80899206
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
N-[(3-bromo-5-nitrophenyl)methyl]-4-chloroaniline
CID 103350487
3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80749061
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine (CID 80750558) is 3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine is CCNc1cc(NCc2ccc(Cl)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The InChIKey is LWEFOHJANDGUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-2-17-13-7-14(9-15(8-13)19(20)21)18-10-11-3-5-12(16)6-4-11/h3-9,17-18H,2,10H2,1H3.
What are the key properties of 3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine?
3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine has a molecular weight of 305.77 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80750558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).