N'-[3-(cyclohexen-1-yl)-4-nitrophenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine

C18H27N3O2 — CID 163628535

IUPACN'-[3-(cyclohexen-1-yl)-4-nitrophenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
SMILESCCN(CCN(C)C)c1ccc([N+](=O)[O-])c(C2=CCCCC2)c1
InChIInChI=1S/C18H27N3O2/c1-4-20(13-12-19(2)3)16-10-11-18(21(22)23)17(14-16)15-8-6-5-7-9-15/h8,10-11,14H,4-7,9,12-13H2,1-3H3
InChIKeyHUBUCDDYGXGAHC-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.94
Rot. Bonds7

About N'-[3-(cyclohexen-1-yl)-4-nitrophenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine

N'-[3-(cyclohexen-1-yl)-4-nitrophenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine (PubChem CID 163628535) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is N'-[3-(cyclohexen-1-yl)-4-nitrophenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-(cyclohexen-1-yl)-4-nitrophenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
PubChem CID163628535
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC NameN'-[3-(cyclohexen-1-yl)-4-nitrophenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
SMILESCCN(CCN(C)C)c1ccc([N+](=O)[O-])c(C2=CCCCC2)c1
InChIInChI=1S/C18H27N3O2/c1-4-20(13-12-19(2)3)16-10-11-18(21(22)23)17(14-16)15-8-6-5-7-9-15/h8,10-11,14H,4-7,9,12-13H2,1-3H3
InChIKeyHUBUCDDYGXGAHC-UHFFFAOYSA-N
XLogP3.94
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N'-[3-(cyclohexen-1-yl)-4-nitrophenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine?
The IUPAC name of N'-[3-(cyclohexen-1-yl)-4-nitrophenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine (CID 163628535) is N'-[3-(cyclohexen-1-yl)-4-nitrophenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[3-(cyclohexen-1-yl)-4-nitrophenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[3-(cyclohexen-1-yl)-4-nitrophenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine is CCN(CCN(C)C)c1ccc([N+](=O)[O-])c(C2=CCCCC2)c1.
What is the InChIKey of N'-[3-(cyclohexen-1-yl)-4-nitrophenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine?
The InChIKey is HUBUCDDYGXGAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-4-20(13-12-19(2)3)16-10-11-18(21(22)23)17(14-16)15-8-6-5-7-9-15/h8,10-11,14H,4-7,9,12-13H2,1-3H3.
What are the key properties of N'-[3-(cyclohexen-1-yl)-4-nitrophenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine?
N'-[3-(cyclohexen-1-yl)-4-nitrophenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine has a molecular weight of 317.43 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(cyclohexen-1-yl)-4-nitrophenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 163628535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).