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

C21H30N2O — CID 57114040

IUPACN-[3-(dimethylamino)propoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine
SMILESC=C(C1=CC(NOCCCN(C)C)=CC(C)(C)C1)c1ccccc1
InChIInChI=1S/C21H30N2O/c1-17(18-10-7-6-8-11-18)19-14-20(16-21(2,3)15-19)22-24-13-9-12-23(4)5/h6-8,10-11,14,16,22H,1,9,12-13,15H2,2-5H3
InChIKeyLPJZZKWBQXLZQZ-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.41
Rot. Bonds8

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

N-[3-(dimethylamino)propoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine (PubChem CID 57114040) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is N-[3-(dimethylamino)propoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-[3-(dimethylamino)propoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine
PubChem CID57114040
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC NameN-[3-(dimethylamino)propoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine
SMILESC=C(C1=CC(NOCCCN(C)C)=CC(C)(C)C1)c1ccccc1
InChIInChI=1S/C21H30N2O/c1-17(18-10-7-6-8-11-18)19-14-20(16-21(2,3)15-19)22-24-13-9-12-23(4)5/h6-8,10-11,14,16,22H,1,9,12-13,15H2,2-5H3
InChIKeyLPJZZKWBQXLZQZ-UHFFFAOYSA-N
XLogP4.41
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.41
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-[(2R)-3-(dimethylamino)-2-methylpropoxy]-6-[(4-fluorophenyl)methylidene]-2-methylcyclohexen-1-amine
CID 57142195
1-(4-fluorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 57265218
6-[dimethylamino(phenyl)methylidene]-N-ethoxycyclohexa-1,3-dien-1-amine
CID 53736280
6-benzylidene-N-butyl-N-ethoxycyclohexa-1,3-dien-1-amine
CID 53813443
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
2-benzyl-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine
CID 56620102
7-benzylidene-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine
CID 56632806
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine?
The IUPAC name of N-[3-(dimethylamino)propoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine (CID 57114040) is N-[3-(dimethylamino)propoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-[3-(dimethylamino)propoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-[3-(dimethylamino)propoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine is C=C(C1=CC(NOCCCN(C)C)=CC(C)(C)C1)c1ccccc1.
What is the InChIKey of N-[3-(dimethylamino)propoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine?
The InChIKey is LPJZZKWBQXLZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-17(18-10-7-6-8-11-18)19-14-20(16-21(2,3)15-19)22-24-13-9-12-23(4)5/h6-8,10-11,14,16,22H,1,9,12-13,15H2,2-5H3.
What are the key properties of N-[3-(dimethylamino)propoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine?
N-[3-(dimethylamino)propoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine has a molecular weight of 326.48 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propoxy]-3,3-dimethyl-5-(1-phenylethenyl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 57114040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).