1-[bis(2-hydroxyethyl)amino]-3-nonan-4-yloxypropan-2-ol

C16H35NO4 — CID 139806387

IUPAC1-[bis(2-hydroxyethyl)amino]-3-nonan-4-yloxypropan-2-ol
SMILESCCCCCC(CCC)OCC(O)CN(CCO)CCO
InChIInChI=1S/C16H35NO4/c1-3-5-6-8-16(7-4-2)21-14-15(20)13-17(9-11-18)10-12-19/h15-16,18-20H,3-14H2,1-2H3
InChIKeyQJXMTETXVVTRIP-UHFFFAOYSA-N
MW305.46 g/mol
LogP1.40
Rot. Bonds15

About 1-[bis(2-hydroxyethyl)amino]-3-nonan-4-yloxypropan-2-ol

1-[bis(2-hydroxyethyl)amino]-3-nonan-4-yloxypropan-2-ol (PubChem CID 139806387) has the molecular formula C16H35NO4 and a molecular weight of 305.46 g/mol. Its IUPAC name is 1-[bis(2-hydroxyethyl)amino]-3-nonan-4-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[bis(2-hydroxyethyl)amino]-3-nonan-4-yloxypropan-2-ol
PubChem CID139806387
Molecular FormulaC16H35NO4
Molecular Weight305.46 g/mol
Exact Mass305.26
IUPAC Name1-[bis(2-hydroxyethyl)amino]-3-nonan-4-yloxypropan-2-ol
SMILESCCCCCC(CCC)OCC(O)CN(CCO)CCO
InChIInChI=1S/C16H35NO4/c1-3-5-6-8-16(7-4-2)21-14-15(20)13-17(9-11-18)10-12-19/h15-16,18-20H,3-14H2,1-2H3
InChIKeyQJXMTETXVVTRIP-UHFFFAOYSA-N
XLogP1.40
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hexadecan-6-yloxypropane-1,2-diol
CID 89303586
1-[2-hydroxyethyl(2-hydroxyoctyl)amino]octan-2-ol
CID 101275199
3-icosan-7-yloxypropane-1,2-diol
CID 22013131
2-[2-hydroxy-3-(1-hydroxyhexadecan-2-yloxy)propoxy]hexadecan-1-ol
CID 10415697
2-[2-hydroxy-3-(1-hydroxydodecan-2-yloxy)propoxy]dodecan-1-ol
CID 10411951
1-[decyl-[3-[decyl-[3-[decyl-[3-[dodecyl(2-hydroxyethyl)amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]amino]-3-[dodecyl(2-hydroxyethyl)amino]propan-2-ol
CID 139686343
1-[bis(2-hydroxyethyl)amino]-3-ethoxypropan-2-ol
CID 63932330
(2R)-3-[dodecyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 98095005
1-[2-hydroxyethyl(octyl)amino]butan-2-ol
CID 23423733
1-butoxy-3-[2-hydroxyethyl(propyl)amino]propan-2-ol
CID 107263779
3-(20-methylhenicosan-5-yloxy)propane-1,2-diol
CID 88620635
1-[2-hydroxyethyl(2-hydroxypropyl)amino]decan-2-ol
CID 155427539

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-nonan-4-yloxypropan-2-ol?
The IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-nonan-4-yloxypropan-2-ol (CID 139806387) is 1-[bis(2-hydroxyethyl)amino]-3-nonan-4-yloxypropan-2-ol.
What is the SMILES notation for 1-[bis(2-hydroxyethyl)amino]-3-nonan-4-yloxypropan-2-ol?
The canonical SMILES for 1-[bis(2-hydroxyethyl)amino]-3-nonan-4-yloxypropan-2-ol is CCCCCC(CCC)OCC(O)CN(CCO)CCO.
What is the InChIKey of 1-[bis(2-hydroxyethyl)amino]-3-nonan-4-yloxypropan-2-ol?
The InChIKey is QJXMTETXVVTRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NO4/c1-3-5-6-8-16(7-4-2)21-14-15(20)13-17(9-11-18)10-12-19/h15-16,18-20H,3-14H2,1-2H3.
What are the key properties of 1-[bis(2-hydroxyethyl)amino]-3-nonan-4-yloxypropan-2-ol?
1-[bis(2-hydroxyethyl)amino]-3-nonan-4-yloxypropan-2-ol has a molecular weight of 305.46 g/mol, XLogP of 1.40, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-hydroxyethyl)amino]-3-nonan-4-yloxypropan-2-ol is sourced from PubChem (CID 139806387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).