1-[4-[3-methyl-4-(propan-2-ylamino)butyl]phenyl]propan-2-one

C17H27NO — CID 143513227

IUPAC1-[4-[3-methyl-4-(propan-2-ylamino)butyl]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(CCC(C)CNC(C)C)cc1
InChIInChI=1S/C17H27NO/c1-13(2)18-12-14(3)5-6-16-7-9-17(10-8-16)11-15(4)19/h7-10,13-14,18H,5-6,11-12H2,1-4H3
InChIKeyAQMNDQWADNDPJF-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.38
Rot. Bonds8

About 1-[4-[3-methyl-4-(propan-2-ylamino)butyl]phenyl]propan-2-one

1-[4-[3-methyl-4-(propan-2-ylamino)butyl]phenyl]propan-2-one (PubChem CID 143513227) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-[4-[3-methyl-4-(propan-2-ylamino)butyl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[3-methyl-4-(propan-2-ylamino)butyl]phenyl]propan-2-one
PubChem CID143513227
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name1-[4-[3-methyl-4-(propan-2-ylamino)butyl]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(CCC(C)CNC(C)C)cc1
InChIInChI=1S/C17H27NO/c1-13(2)18-12-14(3)5-6-16-7-9-17(10-8-16)11-15(4)19/h7-10,13-14,18H,5-6,11-12H2,1-4H3
InChIKeyAQMNDQWADNDPJF-UHFFFAOYSA-N
XLogP3.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3-hydroxybutyl)phenyl]propan-2-one
CID 117114950
4-(3,4-difluorophenyl)-2-methyl-N-propan-2-ylbutan-1-amine
CID 82924989
1-(4-propylphenyl)propan-2-one
CID 82490574
(2R)-2-[(2-methyl-4-phenylbutyl)amino]-3-phenylpropanoic acid
CID 120511517
ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one
CID 162736960
4-(3-chlorophenyl)-2-methyl-N-propan-2-ylbutan-1-amine
CID 64665001
2-methyl-N-propan-2-yl-3-(4-propylphenyl)propan-1-amine
CID 64663722
4-(4-fluorophenyl)-1-(propan-2-ylamino)butan-2-ol
CID 112517961
4-(2,5-dimethylphenyl)-2-methyl-N-propan-2-ylbutan-1-amine
CID 64664141
5-(4-ethylphenyl)-3-methyl-N-propan-2-ylpentan-1-amine
CID 65304387
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
N-(2-methylpropyl)-2-[4-(2-oxopropyl)phenoxy]acetamide
CID 113323047

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-methyl-4-(propan-2-ylamino)butyl]phenyl]propan-2-one?
The IUPAC name of 1-[4-[3-methyl-4-(propan-2-ylamino)butyl]phenyl]propan-2-one (CID 143513227) is 1-[4-[3-methyl-4-(propan-2-ylamino)butyl]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[3-methyl-4-(propan-2-ylamino)butyl]phenyl]propan-2-one?
The canonical SMILES for 1-[4-[3-methyl-4-(propan-2-ylamino)butyl]phenyl]propan-2-one is CC(=O)Cc1ccc(CCC(C)CNC(C)C)cc1.
What is the InChIKey of 1-[4-[3-methyl-4-(propan-2-ylamino)butyl]phenyl]propan-2-one?
The InChIKey is AQMNDQWADNDPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-13(2)18-12-14(3)5-6-16-7-9-17(10-8-16)11-15(4)19/h7-10,13-14,18H,5-6,11-12H2,1-4H3.
What are the key properties of 1-[4-[3-methyl-4-(propan-2-ylamino)butyl]phenyl]propan-2-one?
1-[4-[3-methyl-4-(propan-2-ylamino)butyl]phenyl]propan-2-one has a molecular weight of 261.41 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-methyl-4-(propan-2-ylamino)butyl]phenyl]propan-2-one is sourced from PubChem (CID 143513227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).