1-[2-hydroxypropyl-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]amino]propan-2-ol

C16H29NO2 — CID 2845909

IUPAC1-[2-hydroxypropyl-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]amino]propan-2-ol
SMILESC=C(C)C1CC=C(CN(CC(C)O)CC(C)O)CC1
InChIInChI=1S/C16H29NO2/c1-12(2)16-7-5-15(6-8-16)11-17(9-13(3)18)10-14(4)19/h5,13-14,16,18-19H,1,6-11H2,2-4H3
InChIKeyCFRBNFMJILMTSX-UHFFFAOYSA-N
MW267.41 g/mol
LogP2.35
Rot. Bonds7

About 1-[2-hydroxypropyl-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]amino]propan-2-ol

1-[2-hydroxypropyl-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]amino]propan-2-ol (PubChem CID 2845909) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 1-[2-hydroxypropyl-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[2-hydroxypropyl-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]amino]propan-2-ol
PubChem CID2845909
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name1-[2-hydroxypropyl-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]amino]propan-2-ol
SMILESC=C(C)C1CC=C(CN(CC(C)O)CC(C)O)CC1
InChIInChI=1S/C16H29NO2/c1-12(2)16-7-5-15(6-8-16)11-17(9-13(3)18)10-14(4)19/h5,13-14,16,18-19H,1,6-11H2,2-4H3
InChIKeyCFRBNFMJILMTSX-UHFFFAOYSA-N
XLogP2.35
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxypropyl-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]amino]propan-2-ol?
The IUPAC name of 1-[2-hydroxypropyl-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]amino]propan-2-ol (CID 2845909) is 1-[2-hydroxypropyl-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]amino]propan-2-ol.
What is the SMILES notation for 1-[2-hydroxypropyl-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]amino]propan-2-ol?
The canonical SMILES for 1-[2-hydroxypropyl-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]amino]propan-2-ol is C=C(C)C1CC=C(CN(CC(C)O)CC(C)O)CC1.
What is the InChIKey of 1-[2-hydroxypropyl-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]amino]propan-2-ol?
The InChIKey is CFRBNFMJILMTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-12(2)16-7-5-15(6-8-16)11-17(9-13(3)18)10-14(4)19/h5,13-14,16,18-19H,1,6-11H2,2-4H3.
What are the key properties of 1-[2-hydroxypropyl-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]amino]propan-2-ol?
1-[2-hydroxypropyl-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]amino]propan-2-ol has a molecular weight of 267.41 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxypropyl-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]amino]propan-2-ol is sourced from PubChem (CID 2845909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).