ethane;4-(4-hydroxyphenyl)butan-2-one;N-methyl-1-(3-nonan-4-ylphenyl)methanamine

C29H47NO2 — CID 144853439

IUPACethane;4-(4-hydroxyphenyl)butan-2-one;N-methyl-1-(3-nonan-4-ylphenyl)methanamine
SMILESCC.CC(=O)CCc1ccc(O)cc1.CCCCCC(CCC)c1cccc(CNC)c1
InChIInChI=1S/C17H29N.C10H12O2.C2H6/c1-4-6-7-11-16(9-5-2)17-12-8-10-15(13-17)14-18-3;1-8(11)2-3-9-4-6-10(12)7-5-9;1-2/h8,10,12-13,16,18H,4-7,9,11,14H2,1-3H3;4-7,12H,2-3H2,1H3;1-2H3
InChIKeyCYHGVJHKNQYBJS-UHFFFAOYSA-N
MW441.70 g/mol
LogP7.81
Rot. Bonds12

About ethane;4-(4-hydroxyphenyl)butan-2-one;N-methyl-1-(3-nonan-4-ylphenyl)methanamine

ethane;4-(4-hydroxyphenyl)butan-2-one;N-methyl-1-(3-nonan-4-ylphenyl)methanamine (PubChem CID 144853439) has the molecular formula C29H47NO2 and a molecular weight of 441.70 g/mol. Its IUPAC name is ethane;4-(4-hydroxyphenyl)butan-2-one;N-methyl-1-(3-nonan-4-ylphenyl)methanamine.

Molecular Properties

Compound Nameethane;4-(4-hydroxyphenyl)butan-2-one;N-methyl-1-(3-nonan-4-ylphenyl)methanamine
PubChem CID144853439
Molecular FormulaC29H47NO2
Molecular Weight441.70 g/mol
Exact Mass441.36
IUPAC Nameethane;4-(4-hydroxyphenyl)butan-2-one;N-methyl-1-(3-nonan-4-ylphenyl)methanamine
SMILESCC.CC(=O)CCc1ccc(O)cc1.CCCCCC(CCC)c1cccc(CNC)c1
InChIInChI=1S/C17H29N.C10H12O2.C2H6/c1-4-6-7-11-16(9-5-2)17-12-8-10-15(13-17)14-18-3;1-8(11)2-3-9-4-6-10(12)7-5-9;1-2/h8,10,12-13,16,18H,4-7,9,11,14H2,1-3H3;4-7,12H,2-3H2,1H3;1-2H3
InChIKeyCYHGVJHKNQYBJS-UHFFFAOYSA-N
XLogP7.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-(4-hydroxyphenyl)-N-[3-[3-(methylaminomethyl)phenyl]pentyl]propanamide
CID 144547562
methyl 6-(3-octan-4-ylphenyl)hexanoate
CID 143689376
4-[4-(4-hydroxyphenyl)heptyl]phenol
CID 54154884
4-(3-propan-2-ylphenyl)butan-2-one
CID 129128469
3-octan-4-ylphenol
CID 54137408
4-(4-hexylphenyl)butan-2-one
CID 67820742
4-undecan-6-ylphenol
CID 66867197
(3-octan-4-ylphenyl)methanamine
CID 142098371
N-methyl-3-[3-(methylaminomethyl)phenyl]pentan-1-amine
CID 144547155
phenol;4-phenylbutan-2-one
CID 160537429
4-hexadecan-7-ylphenol
CID 71320883
8-(4-hydroxyphenyl)octadecanoic acid
CID 101311385

Frequently Asked Questions

What is the IUPAC name of ethane;4-(4-hydroxyphenyl)butan-2-one;N-methyl-1-(3-nonan-4-ylphenyl)methanamine?
The IUPAC name of ethane;4-(4-hydroxyphenyl)butan-2-one;N-methyl-1-(3-nonan-4-ylphenyl)methanamine (CID 144853439) is ethane;4-(4-hydroxyphenyl)butan-2-one;N-methyl-1-(3-nonan-4-ylphenyl)methanamine.
What is the SMILES notation for ethane;4-(4-hydroxyphenyl)butan-2-one;N-methyl-1-(3-nonan-4-ylphenyl)methanamine?
The canonical SMILES for ethane;4-(4-hydroxyphenyl)butan-2-one;N-methyl-1-(3-nonan-4-ylphenyl)methanamine is CC.CC(=O)CCc1ccc(O)cc1.CCCCCC(CCC)c1cccc(CNC)c1.
What is the InChIKey of ethane;4-(4-hydroxyphenyl)butan-2-one;N-methyl-1-(3-nonan-4-ylphenyl)methanamine?
The InChIKey is CYHGVJHKNQYBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N.C10H12O2.C2H6/c1-4-6-7-11-16(9-5-2)17-12-8-10-15(13-17)14-18-3;1-8(11)2-3-9-4-6-10(12)7-5-9;1-2/h8,10,12-13,16,18H,4-7,9,11,14H2,1-3H3;4-7,12H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;4-(4-hydroxyphenyl)butan-2-one;N-methyl-1-(3-nonan-4-ylphenyl)methanamine?
ethane;4-(4-hydroxyphenyl)butan-2-one;N-methyl-1-(3-nonan-4-ylphenyl)methanamine has a molecular weight of 441.70 g/mol, XLogP of 7.81, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(4-hydroxyphenyl)butan-2-one;N-methyl-1-(3-nonan-4-ylphenyl)methanamine is sourced from PubChem (CID 144853439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).