N-[(3,5-dioctoxyphenyl)methyl]-N-prop-2-enylprop-2-en-1-amine

C29H49NO2 — CID 101427834

IUPACN-[(3,5-dioctoxyphenyl)methyl]-N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN(CC=C)Cc1cc(OCCCCCCCC)cc(OCCCCCCCC)c1
InChIInChI=1S/C29H49NO2/c1-5-9-11-13-15-17-21-31-28-23-27(26-30(19-7-3)20-8-4)24-29(25-28)32-22-18-16-14-12-10-6-2/h7-8,23-25H,3-6,9-22,26H2,1-2H3
InChIKeyCAOLHBCBEBENAG-UHFFFAOYSA-N
MW443.72 g/mol
LogP8.34
Rot. Bonds22

About N-[(3,5-dioctoxyphenyl)methyl]-N-prop-2-enylprop-2-en-1-amine

N-[(3,5-dioctoxyphenyl)methyl]-N-prop-2-enylprop-2-en-1-amine (PubChem CID 101427834) has the molecular formula C29H49NO2 and a molecular weight of 443.72 g/mol. Its IUPAC name is N-[(3,5-dioctoxyphenyl)methyl]-N-prop-2-enylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[(3,5-dioctoxyphenyl)methyl]-N-prop-2-enylprop-2-en-1-amine
PubChem CID101427834
Molecular FormulaC29H49NO2
Molecular Weight443.72 g/mol
Exact Mass443.38
IUPAC NameN-[(3,5-dioctoxyphenyl)methyl]-N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN(CC=C)Cc1cc(OCCCCCCCC)cc(OCCCCCCCC)c1
InChIInChI=1S/C29H49NO2/c1-5-9-11-13-15-17-21-31-28-23-27(26-30(19-7-3)20-8-4)24-29(25-28)32-22-18-16-14-12-10-6-2/h7-8,23-25H,3-6,9-22,26H2,1-2H3
InChIKeyCAOLHBCBEBENAG-UHFFFAOYSA-N
XLogP8.34
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.72
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-butyl-3,5-di(octacosoxy)benzene
CID 91381222
1-butyl-3,5-diheptoxybenzene
CID 91325989
1-butyl-3,5-di(undecoxy)benzene
CID 173166651
1-(chloromethyl)-3,5-di(nonoxy)benzene
CID 69306580
1-octoxy-3-prop-2-enoxybenzene
CID 14202237
(3,5-dipentoxyphenyl)methanol
CID 121005447
[3-(hydroxymethyl)-5-tetradecoxyphenyl]methanol
CID 67507886
N-benzyl-N-prop-2-enyldodecan-1-amine
CID 67899805
1,3,5-tributoxybenzene
CID 15933337
3,5-didodecoxybenzaldehyde
CID 23127431
(3-docosoxy-5-methoxyphenyl)methanol
CID 155440608
1,3-dihexadecoxybenzene
CID 12686834

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dioctoxyphenyl)methyl]-N-prop-2-enylprop-2-en-1-amine?
The IUPAC name of N-[(3,5-dioctoxyphenyl)methyl]-N-prop-2-enylprop-2-en-1-amine (CID 101427834) is N-[(3,5-dioctoxyphenyl)methyl]-N-prop-2-enylprop-2-en-1-amine.
What is the SMILES notation for N-[(3,5-dioctoxyphenyl)methyl]-N-prop-2-enylprop-2-en-1-amine?
The canonical SMILES for N-[(3,5-dioctoxyphenyl)methyl]-N-prop-2-enylprop-2-en-1-amine is C=CCN(CC=C)Cc1cc(OCCCCCCCC)cc(OCCCCCCCC)c1.
What is the InChIKey of N-[(3,5-dioctoxyphenyl)methyl]-N-prop-2-enylprop-2-en-1-amine?
The InChIKey is CAOLHBCBEBENAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO2/c1-5-9-11-13-15-17-21-31-28-23-27(26-30(19-7-3)20-8-4)24-29(25-28)32-22-18-16-14-12-10-6-2/h7-8,23-25H,3-6,9-22,26H2,1-2H3.
What are the key properties of N-[(3,5-dioctoxyphenyl)methyl]-N-prop-2-enylprop-2-en-1-amine?
N-[(3,5-dioctoxyphenyl)methyl]-N-prop-2-enylprop-2-en-1-amine has a molecular weight of 443.72 g/mol, XLogP of 8.34, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dioctoxyphenyl)methyl]-N-prop-2-enylprop-2-en-1-amine is sourced from PubChem (CID 101427834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).