N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine

C31H57NO — CID 54855433

IUPACN-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine
SMILESCCCCCCCCCCCCCCCCNCC(C)(C)CCCOc1cc(C)ccc1C
InChIInChI=1S/C31H57NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32-27-31(4,5)23-20-25-33-30-26-28(2)21-22-29(30)3/h21-22,26,32H,6-20,23-25,27H2,1-5H3
InChIKeyVDRIBZICSXXJGS-UHFFFAOYSA-N
MW459.80 g/mol
LogP9.56
Rot. Bonds22

About N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine

N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine (PubChem CID 54855433) has the molecular formula C31H57NO and a molecular weight of 459.80 g/mol. Its IUPAC name is N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine.

Molecular Properties

Compound NameN-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine
PubChem CID54855433
Molecular FormulaC31H57NO
Molecular Weight459.80 g/mol
Exact Mass459.44
IUPAC NameN-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine
SMILESCCCCCCCCCCCCCCCCNCC(C)(C)CCCOc1cc(C)ccc1C
InChIInChI=1S/C31H57NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32-27-31(4,5)23-20-25-33-30-26-28(2)21-22-29(30)3/h21-22,26,32H,6-20,23-25,27H2,1-5H3
InChIKeyVDRIBZICSXXJGS-UHFFFAOYSA-N
XLogP9.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.80
LogP ≤ 59.56
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

4-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline
CID 54855693
2-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline
CID 54855832
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
1,4-dimethyl-2-pentoxybenzene
CID 59184214
N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-ethoxyaniline
CID 54855614
5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine
CID 54855402
N-[(2-chlorophenyl)methyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine
CID 54855583
2,2-dimethyl-N-octadecyloctadecan-1-amine
CID 172556284
3-(2,5-dimethylphenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
CID 79627041
3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline
CID 54855580
N-hexyl-2-(2-methoxyethoxy)-4-methylaniline
CID 54865095
2-decoxy-1,4-dimethylbenzene;9,9-didodecyl-2,7-dimethylfluorene
CID 123681817

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine?
The IUPAC name of N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine (CID 54855433) is N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine.
What is the SMILES notation for N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine?
The canonical SMILES for N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine is CCCCCCCCCCCCCCCCNCC(C)(C)CCCOc1cc(C)ccc1C.
What is the InChIKey of N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine?
The InChIKey is VDRIBZICSXXJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32-27-31(4,5)23-20-25-33-30-26-28(2)21-22-29(30)3/h21-22,26,32H,6-20,23-25,27H2,1-5H3.
What are the key properties of N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine?
N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine has a molecular weight of 459.80 g/mol, XLogP of 9.56, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine is sourced from PubChem (CID 54855433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).