1-[4-[4-(propylamino)cyclohexyl]phenyl]tetradecan-1-one

C29H49NO — CID 71477406

IUPAC1-[4-[4-(propylamino)cyclohexyl]phenyl]tetradecan-1-one
SMILESCCCCCCCCCCCCCC(=O)c1ccc(C2CCC(NCCC)CC2)cc1
InChIInChI=1S/C29H49NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-29(31)27-18-16-25(17-19-27)26-20-22-28(23-21-26)30-24-4-2/h16-19,26,28,30H,3-15,20-24H2,1-2H3
InChIKeyRBIHOWBKHYNPPY-UHFFFAOYSA-N
MW427.72 g/mol
LogP8.60
Rot. Bonds17

About 1-[4-[4-(propylamino)cyclohexyl]phenyl]tetradecan-1-one

1-[4-[4-(propylamino)cyclohexyl]phenyl]tetradecan-1-one (PubChem CID 71477406) has the molecular formula C29H49NO and a molecular weight of 427.72 g/mol. Its IUPAC name is 1-[4-[4-(propylamino)cyclohexyl]phenyl]tetradecan-1-one.

Molecular Properties

Compound Name1-[4-[4-(propylamino)cyclohexyl]phenyl]tetradecan-1-one
PubChem CID71477406
Molecular FormulaC29H49NO
Molecular Weight427.72 g/mol
Exact Mass427.38
IUPAC Name1-[4-[4-(propylamino)cyclohexyl]phenyl]tetradecan-1-one
SMILESCCCCCCCCCCCCCC(=O)c1ccc(C2CCC(NCCC)CC2)cc1
InChIInChI=1S/C29H49NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-29(31)27-18-16-25(17-19-27)26-20-22-28(23-21-26)30-24-4-2/h16-19,26,28,30H,3-15,20-24H2,1-2H3
InChIKeyRBIHOWBKHYNPPY-UHFFFAOYSA-N
XLogP8.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.72
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyclohexylphenyl)octan-1-one
CID 63491113
1-[4-(4-butanoylphenyl)cyclohexyl]hexan-1-one
CID 70444169
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-[4-(1-methylpiperidin-4-yl)phenyl]pentan-1-one
CID 101453044
1-[4-(4-pentylcyclohexyl)phenyl]butane-1,3-dione
CID 20503164
1-[4-(4-butylcyclohexyl)phenyl]heptane-1,3-dione
CID 20503144
N-(4-cyclopropylphenyl)heptanamide
CID 155735657
1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
CID 20503090
4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione
CID 20503066
1-[4-(butylaminomethyl)phenyl]octan-1-one
CID 142267372
1-(4-cyclopropyloxyphenyl)nonan-1-one
CID 115812846
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(propylamino)cyclohexyl]phenyl]tetradecan-1-one?
The IUPAC name of 1-[4-[4-(propylamino)cyclohexyl]phenyl]tetradecan-1-one (CID 71477406) is 1-[4-[4-(propylamino)cyclohexyl]phenyl]tetradecan-1-one.
What is the SMILES notation for 1-[4-[4-(propylamino)cyclohexyl]phenyl]tetradecan-1-one?
The canonical SMILES for 1-[4-[4-(propylamino)cyclohexyl]phenyl]tetradecan-1-one is CCCCCCCCCCCCCC(=O)c1ccc(C2CCC(NCCC)CC2)cc1.
What is the InChIKey of 1-[4-[4-(propylamino)cyclohexyl]phenyl]tetradecan-1-one?
The InChIKey is RBIHOWBKHYNPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-29(31)27-18-16-25(17-19-27)26-20-22-28(23-21-26)30-24-4-2/h16-19,26,28,30H,3-15,20-24H2,1-2H3.
What are the key properties of 1-[4-[4-(propylamino)cyclohexyl]phenyl]tetradecan-1-one?
1-[4-[4-(propylamino)cyclohexyl]phenyl]tetradecan-1-one has a molecular weight of 427.72 g/mol, XLogP of 8.60, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(propylamino)cyclohexyl]phenyl]tetradecan-1-one is sourced from PubChem (CID 71477406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).