1-[4-(butylaminomethyl)phenyl]octan-1-one

C19H31NO — CID 142267372

IUPAC1-[4-(butylaminomethyl)phenyl]octan-1-one
SMILESCCCCCCCC(=O)c1ccc(CNCCCC)cc1
InChIInChI=1S/C19H31NO/c1-3-5-7-8-9-10-19(21)18-13-11-17(12-14-18)16-20-15-6-4-2/h11-14,20H,3-10,15-16H2,1-2H3
InChIKeyGNTFUKFXRAYFPU-UHFFFAOYSA-N
MW289.46 g/mol
LogP5.12
Rot. Bonds12

About 1-[4-(butylaminomethyl)phenyl]octan-1-one

1-[4-(butylaminomethyl)phenyl]octan-1-one (PubChem CID 142267372) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 1-[4-(butylaminomethyl)phenyl]octan-1-one.

Molecular Properties

Compound Name1-[4-(butylaminomethyl)phenyl]octan-1-one
PubChem CID142267372
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name1-[4-(butylaminomethyl)phenyl]octan-1-one
SMILESCCCCCCCC(=O)c1ccc(CNCCCC)cc1
InChIInChI=1S/C19H31NO/c1-3-5-7-8-9-10-19(21)18-13-11-17(12-14-18)16-20-15-6-4-2/h11-14,20H,3-10,15-16H2,1-2H3
InChIKeyGNTFUKFXRAYFPU-UHFFFAOYSA-N
XLogP5.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.46
LogP ≤ 55.12
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

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1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791
1-(4-propylphenyl)decan-1-one
CID 65449493
4-[(heptylamino)methyl]-N-methylbenzamide
CID 43114052
1-[4-(aminomethyl)phenyl]undecan-1-one
CID 116548206
4-[(4-decanoyl-3-methylphenyl)methylamino]butanoic acid
CID 10215614
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
1-[4-(2-methylpropyl)phenyl]decan-1-one
CID 65449495
formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine
CID 142267456
formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol
CID 142267281

Frequently Asked Questions

What is the IUPAC name of 1-[4-(butylaminomethyl)phenyl]octan-1-one?
The IUPAC name of 1-[4-(butylaminomethyl)phenyl]octan-1-one (CID 142267372) is 1-[4-(butylaminomethyl)phenyl]octan-1-one.
What is the SMILES notation for 1-[4-(butylaminomethyl)phenyl]octan-1-one?
The canonical SMILES for 1-[4-(butylaminomethyl)phenyl]octan-1-one is CCCCCCCC(=O)c1ccc(CNCCCC)cc1.
What is the InChIKey of 1-[4-(butylaminomethyl)phenyl]octan-1-one?
The InChIKey is GNTFUKFXRAYFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-3-5-7-8-9-10-19(21)18-13-11-17(12-14-18)16-20-15-6-4-2/h11-14,20H,3-10,15-16H2,1-2H3.
What are the key properties of 1-[4-(butylaminomethyl)phenyl]octan-1-one?
1-[4-(butylaminomethyl)phenyl]octan-1-one has a molecular weight of 289.46 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(butylaminomethyl)phenyl]octan-1-one is sourced from PubChem (CID 142267372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).