1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one

C17H27NO3 — CID 135217078

IUPAC1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one
SMILESCCC(=O)COCCCCOc1cccc(NC(C)C)c1
InChIInChI=1S/C17H27NO3/c1-4-16(19)13-20-10-5-6-11-21-17-9-7-8-15(12-17)18-14(2)3/h7-9,12,14,18H,4-6,10-11,13H2,1-3H3
InChIKeyMHTYBAKBTAUXAC-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.66
Rot. Bonds11

About 1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one

1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one (PubChem CID 135217078) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one.

Molecular Properties

Compound Name1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one
PubChem CID135217078
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one
SMILESCCC(=O)COCCCCOc1cccc(NC(C)C)c1
InChIInChI=1S/C17H27NO3/c1-4-16(19)13-20-10-5-6-11-21-17-9-7-8-15(12-17)18-14(2)3/h7-9,12,14,18H,4-6,10-11,13H2,1-3H3
InChIKeyMHTYBAKBTAUXAC-UHFFFAOYSA-N
XLogP3.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-[3-(propan-2-ylamino)phenoxy]pentoxy]propan-2-one
CID 134582226
3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one
CID 126654789
3-octoxy-N-propan-2-ylaniline
CID 139718157
1-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one
CID 134581931
N-(3-hexoxyphenyl)-2-(propan-2-ylamino)acetamide
CID 54817631
N-[3-(5-hydroxypentoxy)phenyl]acetamide
CID 62229002
N-(3-hexoxyphenyl)-2-phenoxypropanamide
CID 17094791
1-(3-butoxyphenyl)butan-2-one
CID 82161239
3-(2-methoxyethoxy)-N-pentan-3-ylaniline
CID 54864774
N-[3-[3-(dimethylamino)propoxy]phenyl]acetamide
CID 71811695
3-(cyclohexylmethoxy)-N-propan-2-ylaniline
CID 68752296
N-(1-ethoxypropan-2-yl)-3-(2-methoxyethoxy)aniline
CID 115918848

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one?
The IUPAC name of 1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one (CID 135217078) is 1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one.
What is the SMILES notation for 1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one?
The canonical SMILES for 1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one is CCC(=O)COCCCCOc1cccc(NC(C)C)c1.
What is the InChIKey of 1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one?
The InChIKey is MHTYBAKBTAUXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-4-16(19)13-20-10-5-6-11-21-17-9-7-8-15(12-17)18-14(2)3/h7-9,12,14,18H,4-6,10-11,13H2,1-3H3.
What are the key properties of 1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one?
1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one has a molecular weight of 293.41 g/mol, XLogP of 3.66, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one is sourced from PubChem (CID 135217078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).