1-(dihexylamino)propyl 2-methylprop-2-enoate

C19H37NO2 — CID 140511687

IUPAC1-(dihexylamino)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)N(CCCCCC)CCCCCC
InChIInChI=1S/C19H37NO2/c1-6-9-11-13-15-20(16-14-12-10-7-2)18(8-3)22-19(21)17(4)5/h18H,4,6-16H2,1-3,5H3
InChIKeySHLWQQFRHSPQNJ-UHFFFAOYSA-N
MW311.51 g/mol
LogP5.30
Rot. Bonds14

About 1-(dihexylamino)propyl 2-methylprop-2-enoate

1-(dihexylamino)propyl 2-methylprop-2-enoate (PubChem CID 140511687) has the molecular formula C19H37NO2 and a molecular weight of 311.51 g/mol. Its IUPAC name is 1-(dihexylamino)propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(dihexylamino)propyl 2-methylprop-2-enoate
PubChem CID140511687
Molecular FormulaC19H37NO2
Molecular Weight311.51 g/mol
Exact Mass311.28
IUPAC Name1-(dihexylamino)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)N(CCCCCC)CCCCCC
InChIInChI=1S/C19H37NO2/c1-6-9-11-13-15-20(16-14-12-10-7-2)18(8-3)22-19(21)17(4)5/h18H,4,6-16H2,1-3,5H3
InChIKeySHLWQQFRHSPQNJ-UHFFFAOYSA-N
XLogP5.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(dioctylamino)hexyl 2-methylprop-2-enoate
CID 88745417
1-(diethylamino)octadecyl 2-methylprop-2-enoate
CID 57223262
1-(dimethylamino)dodecyl 2-methylprop-2-enoate
CID 19020929
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
1-(diethylamino)butyl 2-methylprop-2-enoate
CID 87217870
1-[ethoxycarbonyl(hexyl)amino]ethyl 2-methylprop-2-enoate
CID 174505052
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
1-sulfanyltetradecyl 2-methylprop-2-enoate
CID 175209122
decan-4-yl 2-methylprop-2-enoate
CID 22149421

Frequently Asked Questions

What is the IUPAC name of 1-(dihexylamino)propyl 2-methylprop-2-enoate?
The IUPAC name of 1-(dihexylamino)propyl 2-methylprop-2-enoate (CID 140511687) is 1-(dihexylamino)propyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(dihexylamino)propyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(dihexylamino)propyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)N(CCCCCC)CCCCCC.
What is the InChIKey of 1-(dihexylamino)propyl 2-methylprop-2-enoate?
The InChIKey is SHLWQQFRHSPQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO2/c1-6-9-11-13-15-20(16-14-12-10-7-2)18(8-3)22-19(21)17(4)5/h18H,4,6-16H2,1-3,5H3.
What are the key properties of 1-(dihexylamino)propyl 2-methylprop-2-enoate?
1-(dihexylamino)propyl 2-methylprop-2-enoate has a molecular weight of 311.51 g/mol, XLogP of 5.30, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dihexylamino)propyl 2-methylprop-2-enoate is sourced from PubChem (CID 140511687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).