1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one

C15H23NO2 — CID 82152529

IUPAC1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one
SMILESCCCCOc1ccc(C(=O)CC(C)C)cc1N
InChIInChI=1S/C15H23NO2/c1-4-5-8-18-15-7-6-12(10-13(15)16)14(17)9-11(2)3/h6-7,10-11H,4-5,8-9,16H2,1-3H3
InChIKeySNWNDPSJJMTSMK-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.68
Rot. Bonds7

About 1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one

1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one (PubChem CID 82152529) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one
PubChem CID82152529
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one
SMILESCCCCOc1ccc(C(=O)CC(C)C)cc1N
InChIInChI=1S/C15H23NO2/c1-4-5-8-18-15-7-6-12(10-13(15)16)14(17)9-11(2)3/h6-7,10-11H,4-5,8-9,16H2,1-3H3
InChIKeySNWNDPSJJMTSMK-UHFFFAOYSA-N
XLogP3.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-butoxybenzamide
CID 43448596
1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone
CID 82152534
3-amino-4-hexoxybenzamide
CID 43448578
3-amino-4-octoxybenzamide
CID 43448577
3-amino-4-(2-butoxyethoxy)benzoic acid
CID 54888103
3-amino-4-(4-methylpentoxy)benzoic acid
CID 54888195
3-amino-N-(2-methylpropyl)-4-propoxybenzamide
CID 82070281
3-amino-1-(3,4-dipropoxyphenyl)butan-1-one
CID 81462222
2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid
CID 110496619
1-(3-amino-4-propoxyphenyl)-2-(dipropylamino)ethanone
CID 82164344
methyl 3-amino-4-propoxybenzoate
CID 43380309
4-amino-3-butoxy-N-propan-2-ylbenzamide
CID 82069845

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one?
The IUPAC name of 1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one (CID 82152529) is 1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one is CCCCOc1ccc(C(=O)CC(C)C)cc1N.
What is the InChIKey of 1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one?
The InChIKey is SNWNDPSJJMTSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-5-8-18-15-7-6-12(10-13(15)16)14(17)9-11(2)3/h6-7,10-11H,4-5,8-9,16H2,1-3H3.
What are the key properties of 1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one?
1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one has a molecular weight of 249.35 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 82152529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).