4-benzyl-N-ethenyl-4-(triethoxymethyl)dodecan-1-amine

C28H49NO3 — CID 151377816

IUPAC4-benzyl-N-ethenyl-4-(triethoxymethyl)dodecan-1-amine
SMILESC=CNCCCC(CCCCCCCC)(Cc1ccccc1)C(OCC)(OCC)OCC
InChIInChI=1S/C28H49NO3/c1-6-11-12-13-14-18-22-27(23-19-24-29-7-2,25-26-20-16-15-17-21-26)28(30-8-3,31-9-4)32-10-5/h7,15-17,20-21,29H,2,6,8-14,18-19,22-25H2,1,3-5H3
InChIKeyORTVTTUDKGRVJA-UHFFFAOYSA-N
MW447.70 g/mol
LogP7.24
Rot. Bonds21

About 4-benzyl-N-ethenyl-4-(triethoxymethyl)dodecan-1-amine

4-benzyl-N-ethenyl-4-(triethoxymethyl)dodecan-1-amine (PubChem CID 151377816) has the molecular formula C28H49NO3 and a molecular weight of 447.70 g/mol. Its IUPAC name is 4-benzyl-N-ethenyl-4-(triethoxymethyl)dodecan-1-amine.

Molecular Properties

Compound Name4-benzyl-N-ethenyl-4-(triethoxymethyl)dodecan-1-amine
PubChem CID151377816
Molecular FormulaC28H49NO3
Molecular Weight447.70 g/mol
Exact Mass447.37
IUPAC Name4-benzyl-N-ethenyl-4-(triethoxymethyl)dodecan-1-amine
SMILESC=CNCCCC(CCCCCCCC)(Cc1ccccc1)C(OCC)(OCC)OCC
InChIInChI=1S/C28H49NO3/c1-6-11-12-13-14-18-22-27(23-19-24-29-7-2,25-26-20-16-15-17-21-26)28(30-8-3,31-9-4)32-10-5/h7,15-17,20-21,29H,2,6,8-14,18-19,22-25H2,1,3-5H3
InChIKeyORTVTTUDKGRVJA-UHFFFAOYSA-N
XLogP7.24
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.70
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1-butoxy-1-ethoxy-1-methoxydecan-2-ol
CID 150746744
(2-chloro-2-nonyldodecyl)benzene
CID 142488701
4-propyl-4-(triethoxymethyl)dodecane
CID 151365628
[2-(2-ethoxypropan-2-yl)-2,3,3,4,4-pentafluorodecyl]benzene
CID 150326178
[2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene
CID 175936461
[2-(3-benzyl-2-methylheptadec-1-en-3-yl)oxy-2-prop-1-en-2-ylhexadecyl]benzene
CID 141409115
3-benzyl-3-ethenyl-2-methylheptadecan-2-amine
CID 69022201
3-[3-(ethenylamino)propyl-diethoxysilyl]oxy-3-methyl-4-phenylbutan-1-amine;hydrochloride
CID 167430995
N'-[2-(2-phenylethyl)-2-(trimethoxymethyl)decyl]ethane-1,2-diamine
CID 150040596
2,2-diethylundecylbenzene
CID 151975771
8-benzylpentadecan-8-ol
CID 13016086
3-benzylhept-1-en-3-amine
CID 174302604

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-ethenyl-4-(triethoxymethyl)dodecan-1-amine?
The IUPAC name of 4-benzyl-N-ethenyl-4-(triethoxymethyl)dodecan-1-amine (CID 151377816) is 4-benzyl-N-ethenyl-4-(triethoxymethyl)dodecan-1-amine.
What is the SMILES notation for 4-benzyl-N-ethenyl-4-(triethoxymethyl)dodecan-1-amine?
The canonical SMILES for 4-benzyl-N-ethenyl-4-(triethoxymethyl)dodecan-1-amine is C=CNCCCC(CCCCCCCC)(Cc1ccccc1)C(OCC)(OCC)OCC.
What is the InChIKey of 4-benzyl-N-ethenyl-4-(triethoxymethyl)dodecan-1-amine?
The InChIKey is ORTVTTUDKGRVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49NO3/c1-6-11-12-13-14-18-22-27(23-19-24-29-7-2,25-26-20-16-15-17-21-26)28(30-8-3,31-9-4)32-10-5/h7,15-17,20-21,29H,2,6,8-14,18-19,22-25H2,1,3-5H3.
What are the key properties of 4-benzyl-N-ethenyl-4-(triethoxymethyl)dodecan-1-amine?
4-benzyl-N-ethenyl-4-(triethoxymethyl)dodecan-1-amine has a molecular weight of 447.70 g/mol, XLogP of 7.24, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-ethenyl-4-(triethoxymethyl)dodecan-1-amine is sourced from PubChem (CID 151377816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).