N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine

C28H51NO — CID 54847860

IUPACN-[(3-pentoxyphenyl)methyl]hexadecan-1-amine
SMILESCCCCCCCCCCCCCCCCNCc1cccc(OCCCCC)c1
InChIInChI=1S/C28H51NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-29-26-27-21-20-22-28(25-27)30-24-19-6-4-2/h20-22,25,29H,3-19,23-24,26H2,1-2H3
InChIKeyMZXFQAVMVHEHMR-UHFFFAOYSA-N
MW417.72 g/mol
LogP8.83
Rot. Bonds22

About N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine

N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine (PubChem CID 54847860) has the molecular formula C28H51NO and a molecular weight of 417.72 g/mol. Its IUPAC name is N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine.

Molecular Properties

Compound NameN-[(3-pentoxyphenyl)methyl]hexadecan-1-amine
PubChem CID54847860
Molecular FormulaC28H51NO
Molecular Weight417.72 g/mol
Exact Mass417.40
IUPAC NameN-[(3-pentoxyphenyl)methyl]hexadecan-1-amine
SMILESCCCCCCCCCCCCCCCCNCc1cccc(OCCCCC)c1
InChIInChI=1S/C28H51NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-29-26-27-21-20-22-28(25-27)30-24-19-6-4-2/h20-22,25,29H,3-19,23-24,26H2,1-2H3
InChIKeyMZXFQAVMVHEHMR-UHFFFAOYSA-N
XLogP8.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.72
LogP ≤ 58.83
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

N-[(3-ethoxyphenyl)methyl]heptan-1-amine
CID 4717571
N-[(3-ethoxyphenyl)methyl]pentan-1-amine
CID 4717531
N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine
CID 98128493
5-[3-(propylaminomethyl)phenoxy]pentan-1-ol
CID 62227082
N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
CID 10784784
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine
CID 115639219
5-(3-ethylphenoxy)-N-propylpentan-1-amine
CID 62449956
1-(4-fluorophenyl)-N-[(3-pentoxyphenyl)methyl]methanamine
CID 54803922
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N-[(3-phenylmethoxyphenyl)methyl]butan-1-amine
CID 4722064
N'-[(3-ethylphenyl)methyl]propane-1,3-diamine;1-hexoxy-3-methylbenzene
CID 142253201

Frequently Asked Questions

What is the IUPAC name of N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine?
The IUPAC name of N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine (CID 54847860) is N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine.
What is the SMILES notation for N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine?
The canonical SMILES for N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine is CCCCCCCCCCCCCCCCNCc1cccc(OCCCCC)c1.
What is the InChIKey of N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine?
The InChIKey is MZXFQAVMVHEHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-29-26-27-21-20-22-28(25-27)30-24-19-6-4-2/h20-22,25,29H,3-19,23-24,26H2,1-2H3.
What are the key properties of N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine?
N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine has a molecular weight of 417.72 g/mol, XLogP of 8.83, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine is sourced from PubChem (CID 54847860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).