N-[2-(dimethylamino)ethoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine

C20H28N2O — CID 57110401

IUPACN-[2-(dimethylamino)ethoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine
SMILESC=C(C1=CC(NOCCN(C)C)=CC(C)(C)C1)c1ccccc1
InChIInChI=1S/C20H28N2O/c1-16(17-9-7-6-8-10-17)18-13-19(15-20(2,3)14-18)21-23-12-11-22(4)5/h6-10,13,15,21H,1,11-12,14H2,2-5H3
InChIKeyOFBHKXWHROOTER-UHFFFAOYSA-N
MW312.46 g/mol
LogP4.02
Rot. Bonds7

About N-[2-(dimethylamino)ethoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine

N-[2-(dimethylamino)ethoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine (PubChem CID 57110401) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine
PubChem CID57110401
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC NameN-[2-(dimethylamino)ethoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine
SMILESC=C(C1=CC(NOCCN(C)C)=CC(C)(C)C1)c1ccccc1
InChIInChI=1S/C20H28N2O/c1-16(17-9-7-6-8-10-17)18-13-19(15-20(2,3)14-18)21-23-12-11-22(4)5/h6-10,13,15,21H,1,11-12,14H2,2-5H3
InChIKeyOFBHKXWHROOTER-UHFFFAOYSA-N
XLogP4.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-heptylcyclohexen-1-amine
CID 56975572
8-benzylidene-N-[3-(dimethylamino)propoxy]cycloocten-1-amine
CID 56613452
6-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohexen-1-amine
CID 56616499
7-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohepten-1-amine
CID 56619636
2-benzyl-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine
CID 56620102
7-benzylidene-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine
CID 56632806
6-benzylidene-N-[2-(propan-2-ylamino)ethoxy]cyclohexen-1-amine
CID 56635333
N-[3-(dimethylamino)propoxy]-4-phenylbuta-1,3-dien-2-amine
CID 57007537
1-phenyl-N-(3-piperidin-1-ylpropoxy)hexa-1,3-dien-3-amine
CID 57011050
N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbuta-1,3-dien-2-amine
CID 57019463
N-[2-(dimethylamino)ethoxy]-1-phenylpenta-1,3-dien-3-amine
CID 57043503
N-[2-(dimethylamino)ethoxy]-5-methyl-1-phenylhexa-1,3-dien-3-amine
CID 57060574

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine?
The IUPAC name of N-[2-(dimethylamino)ethoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine (CID 57110401) is N-[2-(dimethylamino)ethoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-[2-(dimethylamino)ethoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-[2-(dimethylamino)ethoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine is C=C(C1=CC(NOCCN(C)C)=CC(C)(C)C1)c1ccccc1.
What is the InChIKey of N-[2-(dimethylamino)ethoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine?
The InChIKey is OFBHKXWHROOTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-16(17-9-7-6-8-10-17)18-13-19(15-20(2,3)14-18)21-23-12-11-22(4)5/h6-10,13,15,21H,1,11-12,14H2,2-5H3.
What are the key properties of N-[2-(dimethylamino)ethoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine?
N-[2-(dimethylamino)ethoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine has a molecular weight of 312.46 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 57110401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).