N-[(4-prop-2-enoxyphenyl)methyl]hexadecan-1-amine

C26H45NO — CID 54847664

IUPACN-[(4-prop-2-enoxyphenyl)methyl]hexadecan-1-amine
SMILESC=CCOc1ccc(CNCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C26H45NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-24-25-18-20-26(21-19-25)28-23-4-2/h4,18-21,27H,2-3,5-17,22-24H2,1H3
InChIKeyCOZHMYXPNXCMKQ-UHFFFAOYSA-N
MW387.65 g/mol
LogP7.82
Rot. Bonds20

About N-[(4-prop-2-enoxyphenyl)methyl]hexadecan-1-amine

N-[(4-prop-2-enoxyphenyl)methyl]hexadecan-1-amine (PubChem CID 54847664) has the molecular formula C26H45NO and a molecular weight of 387.65 g/mol. Its IUPAC name is N-[(4-prop-2-enoxyphenyl)methyl]hexadecan-1-amine.

Molecular Properties

Compound NameN-[(4-prop-2-enoxyphenyl)methyl]hexadecan-1-amine
PubChem CID54847664
Molecular FormulaC26H45NO
Molecular Weight387.65 g/mol
Exact Mass387.35
IUPAC NameN-[(4-prop-2-enoxyphenyl)methyl]hexadecan-1-amine
SMILESC=CCOc1ccc(CNCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C26H45NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-24-25-18-20-26(21-19-25)28-23-4-2/h4,18-21,27H,2-3,5-17,22-24H2,1H3
InChIKeyCOZHMYXPNXCMKQ-UHFFFAOYSA-N
XLogP7.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.65
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-prop-2-enoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291144
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N-[(4-ethoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291090
N',N'-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17293221
4-(2-methoxyethoxy)-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 115600231
N-[[4-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
CID 54797438
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine
CID 4716850
2-[4-[(hexylamino)methyl]phenoxy]ethanol;hydrochloride
CID 17213255
N'-ethyl-N-[(4-prop-2-enoxyphenyl)methyl]-N'-propylethane-1,2-diamine
CID 103720680
N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride
CID 17331183
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride
CID 17054378
N-methoxy-1-(4-prop-2-enoxyphenyl)methanamine
CID 82706596

Frequently Asked Questions

What is the IUPAC name of N-[(4-prop-2-enoxyphenyl)methyl]hexadecan-1-amine?
The IUPAC name of N-[(4-prop-2-enoxyphenyl)methyl]hexadecan-1-amine (CID 54847664) is N-[(4-prop-2-enoxyphenyl)methyl]hexadecan-1-amine.
What is the SMILES notation for N-[(4-prop-2-enoxyphenyl)methyl]hexadecan-1-amine?
The canonical SMILES for N-[(4-prop-2-enoxyphenyl)methyl]hexadecan-1-amine is C=CCOc1ccc(CNCCCCCCCCCCCCCCCC)cc1.
What is the InChIKey of N-[(4-prop-2-enoxyphenyl)methyl]hexadecan-1-amine?
The InChIKey is COZHMYXPNXCMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-24-25-18-20-26(21-19-25)28-23-4-2/h4,18-21,27H,2-3,5-17,22-24H2,1H3.
What are the key properties of N-[(4-prop-2-enoxyphenyl)methyl]hexadecan-1-amine?
N-[(4-prop-2-enoxyphenyl)methyl]hexadecan-1-amine has a molecular weight of 387.65 g/mol, XLogP of 7.82, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-prop-2-enoxyphenyl)methyl]hexadecan-1-amine is sourced from PubChem (CID 54847664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).