1-(3-amino-4-propoxyphenyl)-3-[bis(prop-2-enyl)amino]propan-1-one

C18H26N2O2 — CID 82064948

IUPAC1-(3-amino-4-propoxyphenyl)-3-[bis(prop-2-enyl)amino]propan-1-one
SMILESC=CCN(CC=C)CCC(=O)c1ccc(OCCC)c(N)c1
InChIInChI=1S/C18H26N2O2/c1-4-10-20(11-5-2)12-9-17(21)15-7-8-18(16(19)14-15)22-13-6-3/h4-5,7-8,14H,1-2,6,9-13,19H2,3H3
InChIKeyJKKKXYHMBQDHON-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.30
Rot. Bonds11

About 1-(3-amino-4-propoxyphenyl)-3-[bis(prop-2-enyl)amino]propan-1-one

1-(3-amino-4-propoxyphenyl)-3-[bis(prop-2-enyl)amino]propan-1-one (PubChem CID 82064948) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(3-amino-4-propoxyphenyl)-3-[bis(prop-2-enyl)amino]propan-1-one.

Molecular Properties

Compound Name1-(3-amino-4-propoxyphenyl)-3-[bis(prop-2-enyl)amino]propan-1-one
PubChem CID82064948
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-(3-amino-4-propoxyphenyl)-3-[bis(prop-2-enyl)amino]propan-1-one
SMILESC=CCN(CC=C)CCC(=O)c1ccc(OCCC)c(N)c1
InChIInChI=1S/C18H26N2O2/c1-4-10-20(11-5-2)12-9-17(21)15-7-8-18(16(19)14-15)22-13-6-3/h4-5,7-8,14H,1-2,6,9-13,19H2,3H3
InChIKeyJKKKXYHMBQDHON-UHFFFAOYSA-N
XLogP3.30
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-amino-4-propoxyphenyl)-3-(dipropylamino)propan-1-one
CID 93213391
1-(3-amino-4-propoxyphenyl)-2-(dipropylamino)ethanone
CID 82164344
3-(diethylamino)-1-(3,4-dipropoxyphenyl)propan-1-one
CID 82050339
1-(3-amino-4-prop-2-enoxyphenyl)propan-1-one
CID 82064223
2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;trihydrochloride
CID 67947052
methyl 3-amino-4-propoxybenzoate
CID 43380309
3-[(3-amino-4-propoxybenzoyl)-methylamino]propanoic acid
CID 110496635
1-[3-amino-4-(2-phenylethoxy)phenyl]butan-1-one
CID 82064270
3-amino-N-[3-(diethylamino)propyl]-4-propoxybenzamide
CID 93216760
2-(2-amino-4-butanoylphenoxy)-N,N-diethylacetamide
CID 82064251
1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one
CID 82152529
2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid
CID 110496619

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-propoxyphenyl)-3-[bis(prop-2-enyl)amino]propan-1-one?
The IUPAC name of 1-(3-amino-4-propoxyphenyl)-3-[bis(prop-2-enyl)amino]propan-1-one (CID 82064948) is 1-(3-amino-4-propoxyphenyl)-3-[bis(prop-2-enyl)amino]propan-1-one.
What is the SMILES notation for 1-(3-amino-4-propoxyphenyl)-3-[bis(prop-2-enyl)amino]propan-1-one?
The canonical SMILES for 1-(3-amino-4-propoxyphenyl)-3-[bis(prop-2-enyl)amino]propan-1-one is C=CCN(CC=C)CCC(=O)c1ccc(OCCC)c(N)c1.
What is the InChIKey of 1-(3-amino-4-propoxyphenyl)-3-[bis(prop-2-enyl)amino]propan-1-one?
The InChIKey is JKKKXYHMBQDHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-4-10-20(11-5-2)12-9-17(21)15-7-8-18(16(19)14-15)22-13-6-3/h4-5,7-8,14H,1-2,6,9-13,19H2,3H3.
What are the key properties of 1-(3-amino-4-propoxyphenyl)-3-[bis(prop-2-enyl)amino]propan-1-one?
1-(3-amino-4-propoxyphenyl)-3-[bis(prop-2-enyl)amino]propan-1-one has a molecular weight of 302.42 g/mol, XLogP of 3.30, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-propoxyphenyl)-3-[bis(prop-2-enyl)amino]propan-1-one is sourced from PubChem (CID 82064948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).