1-[(12-methyl-3-prop-2-enoxytridecyl)amino]propan-2-ol

C20H41NO2 — CID 139770188

IUPAC1-[(12-methyl-3-prop-2-enoxytridecyl)amino]propan-2-ol
SMILESC=CCOC(CCCCCCCCC(C)C)CCNCC(C)O
InChIInChI=1S/C20H41NO2/c1-5-16-23-20(14-15-21-17-19(4)22)13-11-9-7-6-8-10-12-18(2)3/h5,18-22H,1,6-17H2,2-4H3
InChIKeyICSGWUWOXCKGJQ-UHFFFAOYSA-N
MW327.55 g/mol
LogP4.69
Rot. Bonds17

About 1-[(12-methyl-3-prop-2-enoxytridecyl)amino]propan-2-ol

1-[(12-methyl-3-prop-2-enoxytridecyl)amino]propan-2-ol (PubChem CID 139770188) has the molecular formula C20H41NO2 and a molecular weight of 327.55 g/mol. Its IUPAC name is 1-[(12-methyl-3-prop-2-enoxytridecyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[(12-methyl-3-prop-2-enoxytridecyl)amino]propan-2-ol
PubChem CID139770188
Molecular FormulaC20H41NO2
Molecular Weight327.55 g/mol
Exact Mass327.31
IUPAC Name1-[(12-methyl-3-prop-2-enoxytridecyl)amino]propan-2-ol
SMILESC=CCOC(CCCCCCCCC(C)C)CCNCC(C)O
InChIInChI=1S/C20H41NO2/c1-5-16-23-20(14-15-21-17-19(4)22)13-11-9-7-6-8-10-12-18(2)3/h5,18-22H,1,6-17H2,2-4H3
InChIKeyICSGWUWOXCKGJQ-UHFFFAOYSA-N
XLogP4.69
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.55
LogP ≤ 54.69
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'}

Analyze 1-[(12-methyl-3-prop-2-enoxytridecyl)amino]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
1-[[16-Methyl-3-(2-methylprop-2-enoxy)heptadecyl]amino]propan-2-ol
CID 139770186

Frequently Asked Questions

What is the IUPAC name of 1-[(12-methyl-3-prop-2-enoxytridecyl)amino]propan-2-ol?
The IUPAC name of 1-[(12-methyl-3-prop-2-enoxytridecyl)amino]propan-2-ol (CID 139770188) is 1-[(12-methyl-3-prop-2-enoxytridecyl)amino]propan-2-ol.
What is the SMILES notation for 1-[(12-methyl-3-prop-2-enoxytridecyl)amino]propan-2-ol?
The canonical SMILES for 1-[(12-methyl-3-prop-2-enoxytridecyl)amino]propan-2-ol is C=CCOC(CCCCCCCCC(C)C)CCNCC(C)O.
What is the InChIKey of 1-[(12-methyl-3-prop-2-enoxytridecyl)amino]propan-2-ol?
The InChIKey is ICSGWUWOXCKGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO2/c1-5-16-23-20(14-15-21-17-19(4)22)13-11-9-7-6-8-10-12-18(2)3/h5,18-22H,1,6-17H2,2-4H3.
What are the key properties of 1-[(12-methyl-3-prop-2-enoxytridecyl)amino]propan-2-ol?
1-[(12-methyl-3-prop-2-enoxytridecyl)amino]propan-2-ol has a molecular weight of 327.55 g/mol, XLogP of 4.69, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(12-methyl-3-prop-2-enoxytridecyl)amino]propan-2-ol is sourced from PubChem (CID 139770188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).