1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol

C26H53NO2 — CID 87630823

IUPAC1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol
SMILESC=CCOC(CCCCCCCCCCCCCCC(C)C)CCNCC(C)O
InChIInChI=1S/C26H53NO2/c1-5-22-29-26(20-21-27-23-25(4)28)19-17-15-13-11-9-7-6-8-10-12-14-16-18-24(2)3/h5,24-28H,1,6-23H2,2-4H3
InChIKeyOUHFIKCDHZIBGD-UHFFFAOYSA-N
MW411.72 g/mol
LogP7.04
Rot. Bonds23

About 1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol

1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol (PubChem CID 87630823) has the molecular formula C26H53NO2 and a molecular weight of 411.72 g/mol. Its IUPAC name is 1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol
PubChem CID87630823
Molecular FormulaC26H53NO2
Molecular Weight411.72 g/mol
Exact Mass411.41
IUPAC Name1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol
SMILESC=CCOC(CCCCCCCCCCCCCCC(C)C)CCNCC(C)O
InChIInChI=1S/C26H53NO2/c1-5-22-29-26(20-21-27-23-25(4)28)19-17-15-13-11-9-7-6-8-10-12-14-16-18-24(2)3/h5,24-28H,1,6-23H2,2-4H3
InChIKeyOUHFIKCDHZIBGD-UHFFFAOYSA-N
XLogP7.04
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 57.04
H-Bond Donors ≤ 52
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

2-Hydroxypropyl-(18-methyl-3-prop-2-enoxynonadecyl)azanium chloride
CID 87630822
(2-Hydroxy-18-methylnonadecyl)-(3-prop-2-enoxypropyl)azanium acetate
CID 88264092
2-Hydroxypropyl-[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]azanium chloride
CID 139770185
2-Hydroxypropyl-(12-methyl-3-prop-2-enoxytridecyl)azanium chloride
CID 139770187
1-[(18-Methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol;hydrochloride
CID 173123753
Acetic acid;18-methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol
CID 173295975
18-Methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol
CID 88264093
1-[[16-Methyl-3-(2-methylprop-2-enoxy)heptadecyl]amino]propan-2-ol
CID 139770186
1-[(12-Methyl-3-prop-2-enoxytridecyl)amino]propan-2-ol
CID 139770188

Frequently Asked Questions

What is the IUPAC name of 1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol?
The IUPAC name of 1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol (CID 87630823) is 1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol.
What is the SMILES notation for 1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol?
The canonical SMILES for 1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol is C=CCOC(CCCCCCCCCCCCCCC(C)C)CCNCC(C)O.
What is the InChIKey of 1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol?
The InChIKey is OUHFIKCDHZIBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53NO2/c1-5-22-29-26(20-21-27-23-25(4)28)19-17-15-13-11-9-7-6-8-10-12-14-16-18-24(2)3/h5,24-28H,1,6-23H2,2-4H3.
What are the key properties of 1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol?
1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol has a molecular weight of 411.72 g/mol, XLogP of 7.04, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(18-methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol is sourced from PubChem (CID 87630823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).