1-[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl]butan-1-one

C19H29NO2 — CID 10590566

IUPAC1-[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl]butan-1-one
SMILESC=CCc1cc(C(=O)CCC)ccc1OCCCNC(C)C
InChIInChI=1S/C19H29NO2/c1-5-8-17-14-16(18(21)9-6-2)10-11-19(17)22-13-7-12-20-15(3)4/h5,10-11,14-15,20H,1,6-9,12-13H2,2-4H3
InChIKeyMGHUQEVMOYRXFV-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.16
Rot. Bonds11

About 1-[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl]butan-1-one

1-[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl]butan-1-one (PubChem CID 10590566) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl]butan-1-one
PubChem CID10590566
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name1-[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl]butan-1-one
SMILESC=CCc1cc(C(=O)CCC)ccc1OCCCNC(C)C
InChIInChI=1S/C19H29NO2/c1-5-8-17-14-16(18(21)9-6-2)10-11-19(17)22-13-7-12-20-15(3)4/h5,10-11,14-15,20H,1,6-9,12-13H2,2-4H3
InChIKeyMGHUQEVMOYRXFV-UHFFFAOYSA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-bromopropoxy)-3-prop-2-enylphenyl]butan-1-one
CID 10734825
3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid
CID 2922806
4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylaniline
CID 10332272
1-(4-pentoxy-3-prop-2-enylphenyl)ethanone
CID 54849741
N-hexyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-prop-2-enylbenzamide
CID 14853059
N-[(2S)-butan-2-yl]-4-(2-prop-2-enylphenoxy)butan-1-amine
CID 2182521
1-[4-(2-ethoxyethoxy)-3-prop-2-enylphenyl]ethanone
CID 54849524
N-[(2R)-butan-2-yl]-4-(2-prop-2-enylphenoxy)butan-1-amine
CID 2182519
methyl 4-prop-2-enoxy-3-prop-2-enylbenzoate
CID 11241748
N-[2-(2-prop-2-enylphenoxy)ethyl]butan-2-amine
CID 2934658
1-[3-(heptoxymethyl)-4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
CID 97301213
methyl 4-(2-prop-2-enylphenoxy)butanoate
CID 43608103

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl]butan-1-one?
The IUPAC name of 1-[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl]butan-1-one (CID 10590566) is 1-[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl]butan-1-one.
What is the SMILES notation for 1-[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl]butan-1-one?
The canonical SMILES for 1-[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl]butan-1-one is C=CCc1cc(C(=O)CCC)ccc1OCCCNC(C)C.
What is the InChIKey of 1-[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl]butan-1-one?
The InChIKey is MGHUQEVMOYRXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-5-8-17-14-16(18(21)9-6-2)10-11-19(17)22-13-7-12-20-15(3)4/h5,10-11,14-15,20H,1,6-9,12-13H2,2-4H3.
What are the key properties of 1-[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl]butan-1-one?
1-[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl]butan-1-one has a molecular weight of 303.45 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl]butan-1-one is sourced from PubChem (CID 10590566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).