1-[[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]amino]propan-2-ol

C25H51NO2 — CID 139770186

IUPAC1-[[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]amino]propan-2-ol
SMILESC=C(C)COC(CCCCCCCCCCCCC(C)C)CCNCC(C)O
InChIInChI=1S/C25H51NO2/c1-22(2)16-14-12-10-8-6-7-9-11-13-15-17-25(28-21-23(3)4)18-19-26-20-24(5)27/h22,24-27H,3,6-21H2,1-2,4-5H3
InChIKeyDETNJACJIZTGOK-UHFFFAOYSA-N
MW397.69 g/mol
LogP6.65
Rot. Bonds21

About 1-[[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]amino]propan-2-ol

1-[[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]amino]propan-2-ol (PubChem CID 139770186) has the molecular formula C25H51NO2 and a molecular weight of 397.69 g/mol. Its IUPAC name is 1-[[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]amino]propan-2-ol
PubChem CID139770186
Molecular FormulaC25H51NO2
Molecular Weight397.69 g/mol
Exact Mass397.39
IUPAC Name1-[[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]amino]propan-2-ol
SMILESC=C(C)COC(CCCCCCCCCCCCC(C)C)CCNCC(C)O
InChIInChI=1S/C25H51NO2/c1-22(2)16-14-12-10-8-6-7-9-11-13-15-17-25(28-21-23(3)4)18-19-26-20-24(5)27/h22,24-27H,3,6-21H2,1-2,4-5H3
InChIKeyDETNJACJIZTGOK-UHFFFAOYSA-N
XLogP6.65
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 56.65
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-Hydroxy-18-methylnonadecyl)-[3-(2-methylprop-2-enoyloxy)propyl]azanium chloride
CID 88422631
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
3-[(2-Hydroxy-18-methylnonadecyl)amino]propyl 2-methylprop-2-enoate;hydrochloride
CID 173342781
1-[(18-Methyl-3-prop-2-enoxynonadecyl)amino]propan-2-ol
CID 87630823
18-Methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol
CID 88264093
3-[(2-Hydroxy-18-methylnonadecyl)amino]propyl 2-methylprop-2-enoate
CID 88422632
1-Cyclopentyl-3-[2-(2-methylprop-2-enoxy)ethylamino]propan-2-ol
CID 103158401

Frequently Asked Questions

What is the IUPAC name of 1-[[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]amino]propan-2-ol?
The IUPAC name of 1-[[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]amino]propan-2-ol (CID 139770186) is 1-[[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]amino]propan-2-ol.
What is the SMILES notation for 1-[[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]amino]propan-2-ol?
The canonical SMILES for 1-[[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]amino]propan-2-ol is C=C(C)COC(CCCCCCCCCCCCC(C)C)CCNCC(C)O.
What is the InChIKey of 1-[[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]amino]propan-2-ol?
The InChIKey is DETNJACJIZTGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51NO2/c1-22(2)16-14-12-10-8-6-7-9-11-13-15-17-25(28-21-23(3)4)18-19-26-20-24(5)27/h22,24-27H,3,6-21H2,1-2,4-5H3.
What are the key properties of 1-[[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]amino]propan-2-ol?
1-[[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]amino]propan-2-ol has a molecular weight of 397.69 g/mol, XLogP of 6.65, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[16-methyl-3-(2-methylprop-2-enoxy)heptadecyl]amino]propan-2-ol is sourced from PubChem (CID 139770186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).