1-(4-chlorophenyl)-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]penta-1,3-dien-3-amine

C17H25ClN2O — CID 57321443

IUPAC1-(4-chlorophenyl)-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]penta-1,3-dien-3-amine
SMILESCC=C(C=Cc1ccc(Cl)cc1)NOC[C@H](C)CN(C)C
InChIInChI=1S/C17H25ClN2O/c1-5-17(19-21-13-14(2)12-20(3)4)11-8-15-6-9-16(18)10-7-15/h5-11,14,19H,12-13H2,1-4H3/t14-/m1/s1
InChIKeyKVECAWWSPNSBMM-CQSZACIVSA-N
MW308.85 g/mol
LogP3.98
Rot. Bonds8

About 1-(4-chlorophenyl)-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]penta-1,3-dien-3-amine

1-(4-chlorophenyl)-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]penta-1,3-dien-3-amine (PubChem CID 57321443) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]penta-1,3-dien-3-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]penta-1,3-dien-3-amine
PubChem CID57321443
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Name1-(4-chlorophenyl)-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]penta-1,3-dien-3-amine
SMILESCC=C(C=Cc1ccc(Cl)cc1)NOC[C@H](C)CN(C)C
InChIInChI=1S/C17H25ClN2O/c1-5-17(19-21-13-14(2)12-20(3)4)11-8-15-6-9-16(18)10-7-15/h5-11,14,19H,12-13H2,1-4H3/t14-/m1/s1
InChIKeyKVECAWWSPNSBMM-CQSZACIVSA-N
XLogP3.98
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-chlorophenyl)methylidene]-N-[2-(propan-2-ylamino)ethoxy]cyclohexen-1-amine
CID 56613448
6-[(4-chlorophenyl)methylidene]-N-[3-[di(propan-2-yl)amino]propoxy]cyclohexen-1-amine
CID 56620931
1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 56976968
6-[(4-chlorophenyl)methylidene]-N-[2-[di(propan-2-yl)amino]ethoxy]-2-methylcyclohexen-1-amine
CID 56982194
N-[3-(dimethylamino)propoxy]-4-phenylbuta-1,3-dien-2-amine
CID 57007537
1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]ethenamine
CID 57017294
1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 57018728
1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]penta-1,3-dien-3-amine
CID 57037626
1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]penta-1,3-dien-3-amine
CID 57038779
5-[1-(3,4-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine
CID 57060596
5-[1-(4-chlorophenyl)ethenyl]-N-[2-(diethylamino)ethoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine
CID 57061223
7-[(4-chlorophenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine
CID 57063762

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]penta-1,3-dien-3-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]penta-1,3-dien-3-amine (CID 57321443) is 1-(4-chlorophenyl)-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]penta-1,3-dien-3-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]penta-1,3-dien-3-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]penta-1,3-dien-3-amine is CC=C(C=Cc1ccc(Cl)cc1)NOC[C@H](C)CN(C)C.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]penta-1,3-dien-3-amine?
The InChIKey is KVECAWWSPNSBMM-CQSZACIVSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-5-17(19-21-13-14(2)12-20(3)4)11-8-15-6-9-16(18)10-7-15/h5-11,14,19H,12-13H2,1-4H3/t14-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]penta-1,3-dien-3-amine?
1-(4-chlorophenyl)-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]penta-1,3-dien-3-amine has a molecular weight of 308.85 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]penta-1,3-dien-3-amine is sourced from PubChem (CID 57321443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).