N-[3-(dimethylamino)propoxy]-4-phenylbuta-1,3-dien-2-amine

C15H22N2O — CID 57007537

IUPACN-[3-(dimethylamino)propoxy]-4-phenylbuta-1,3-dien-2-amine
SMILESC=C(C=Cc1ccccc1)NOCCCN(C)C
InChIInChI=1S/C15H22N2O/c1-14(16-18-13-7-12-17(2)3)10-11-15-8-5-4-6-9-15/h4-6,8-11,16H,1,7,12-13H2,2-3H3
InChIKeyXJSOGROEFBUBQK-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.69
Rot. Bonds8

About N-[3-(dimethylamino)propoxy]-4-phenylbuta-1,3-dien-2-amine

N-[3-(dimethylamino)propoxy]-4-phenylbuta-1,3-dien-2-amine (PubChem CID 57007537) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is N-[3-(dimethylamino)propoxy]-4-phenylbuta-1,3-dien-2-amine.

Molecular Properties

Compound NameN-[3-(dimethylamino)propoxy]-4-phenylbuta-1,3-dien-2-amine
PubChem CID57007537
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC NameN-[3-(dimethylamino)propoxy]-4-phenylbuta-1,3-dien-2-amine
SMILESC=C(C=Cc1ccccc1)NOCCCN(C)C
InChIInChI=1S/C15H22N2O/c1-14(16-18-13-7-12-17(2)3)10-11-15-8-5-4-6-9-15/h4-6,8-11,16H,1,7,12-13H2,2-3H3
InChIKeyXJSOGROEFBUBQK-UHFFFAOYSA-N
XLogP2.69
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.69
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'}, {'alert_name': 'polyene', '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
3-(benzylamino)oxy-N,N-dimethylpropan-1-amine
CID 22436703
3-(benzylamino)oxy-N,N-diethylpropan-1-amine
CID 22436704
N-ethoxy-4-phenyl-N-propan-2-ylbut-3-en-1-amine
CID 53685367
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
1-methoxy-6-(2-phenylethenyl)-2H-pyridine
CID 53877971
6-benzylidene-N-butyl-N-methoxycyclohexa-1,3-dien-1-amine
CID 53886640
6-[dimethylamino(phenyl)methylidene]-N-methoxycyclohexa-1,3-dien-1-amine
CID 54136530
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propoxy]-4-phenylbuta-1,3-dien-2-amine?
The IUPAC name of N-[3-(dimethylamino)propoxy]-4-phenylbuta-1,3-dien-2-amine (CID 57007537) is N-[3-(dimethylamino)propoxy]-4-phenylbuta-1,3-dien-2-amine.
What is the SMILES notation for N-[3-(dimethylamino)propoxy]-4-phenylbuta-1,3-dien-2-amine?
The canonical SMILES for N-[3-(dimethylamino)propoxy]-4-phenylbuta-1,3-dien-2-amine is C=C(C=Cc1ccccc1)NOCCCN(C)C.
What is the InChIKey of N-[3-(dimethylamino)propoxy]-4-phenylbuta-1,3-dien-2-amine?
The InChIKey is XJSOGROEFBUBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-14(16-18-13-7-12-17(2)3)10-11-15-8-5-4-6-9-15/h4-6,8-11,16H,1,7,12-13H2,2-3H3.
What are the key properties of N-[3-(dimethylamino)propoxy]-4-phenylbuta-1,3-dien-2-amine?
N-[3-(dimethylamino)propoxy]-4-phenylbuta-1,3-dien-2-amine has a molecular weight of 246.35 g/mol, XLogP of 2.69, 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]-4-phenylbuta-1,3-dien-2-amine is sourced from PubChem (CID 57007537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).