N-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine

C27H49NO — CID 54847916

IUPACN-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine
SMILESCCCCCCCCCCCCCCCCNCc1cccc(OC(C)CC)c1
InChIInChI=1S/C27H49NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-24-26-20-19-21-27(23-26)29-25(3)5-2/h19-21,23,25,28H,4-18,22,24H2,1-3H3
InChIKeyVAQWBBMJLCKDAP-UHFFFAOYSA-N
MW403.70 g/mol
LogP8.43
Rot. Bonds20

About N-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine

N-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine (PubChem CID 54847916) has the molecular formula C27H49NO and a molecular weight of 403.70 g/mol. Its IUPAC name is N-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine.

Molecular Properties

Compound NameN-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine
PubChem CID54847916
Molecular FormulaC27H49NO
Molecular Weight403.70 g/mol
Exact Mass403.38
IUPAC NameN-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine
SMILESCCCCCCCCCCCCCCCCNCc1cccc(OC(C)CC)c1
InChIInChI=1S/C27H49NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-24-26-20-19-21-27(23-26)29-25(3)5-2/h19-21,23,25,28H,4-18,22,24H2,1-3H3
InChIKeyVAQWBBMJLCKDAP-UHFFFAOYSA-N
XLogP8.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.70
LogP ≤ 58.43
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-butan-2-yloxyphenyl)methyl]ethanamine
CID 43278347
N-[(3-butan-2-yloxyphenyl)methyl]-2-phenylethanamine
CID 54804849
N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine
CID 54847860
N-[(3-ethoxyphenyl)methyl]heptan-1-amine
CID 4717571
N-[(3-butan-2-yloxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 54849186
N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
CID 10784784
N-[(3-ethoxyphenyl)methyl]pentan-1-amine
CID 4717531
1-[(3-butan-2-yloxyphenyl)methylamino]propan-2-ol
CID 54849301
N-[[2,4-di(butan-2-yloxy)phenyl]methyl]hexan-1-amine
CID 54805292
N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine
CID 98128493
N-[(3-butan-2-yloxyphenyl)methyl]butan-2-amine
CID 54849222
N-[[3-(2-methylpropoxy)phenyl]methyl]butan-1-amine
CID 54797369

Frequently Asked Questions

What is the IUPAC name of N-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine?
The IUPAC name of N-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine (CID 54847916) is N-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine.
What is the SMILES notation for N-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine?
The canonical SMILES for N-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine is CCCCCCCCCCCCCCCCNCc1cccc(OC(C)CC)c1.
What is the InChIKey of N-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine?
The InChIKey is VAQWBBMJLCKDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-24-26-20-19-21-27(23-26)29-25(3)5-2/h19-21,23,25,28H,4-18,22,24H2,1-3H3.
What are the key properties of N-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine?
N-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine has a molecular weight of 403.70 g/mol, XLogP of 8.43, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine is sourced from PubChem (CID 54847916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).