2-[chloromethyl(octadecyl)amino]ethane-1,1-diol

C21H44ClNO2 — CID 174867707

IUPAC2-[chloromethyl(octadecyl)amino]ethane-1,1-diol
SMILESCCCCCCCCCCCCCCCCCCN(CCl)CC(O)O
InChIInChI=1S/C21H44ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(20-22)19-21(24)25/h21,24-25H,2-20H2,1H3
InChIKeyVNYARFLGORYERN-UHFFFAOYSA-N
MW378.04 g/mol
LogP6.06
Rot. Bonds20

About 2-[chloromethyl(octadecyl)amino]ethane-1,1-diol

2-[chloromethyl(octadecyl)amino]ethane-1,1-diol (PubChem CID 174867707) has the molecular formula C21H44ClNO2 and a molecular weight of 378.04 g/mol. Its IUPAC name is 2-[chloromethyl(octadecyl)amino]ethane-1,1-diol.

Molecular Properties

Compound Name2-[chloromethyl(octadecyl)amino]ethane-1,1-diol
PubChem CID174867707
Molecular FormulaC21H44ClNO2
Molecular Weight378.04 g/mol
Exact Mass377.31
IUPAC Name2-[chloromethyl(octadecyl)amino]ethane-1,1-diol
SMILESCCCCCCCCCCCCCCCCCCN(CCl)CC(O)O
InChIInChI=1S/C21H44ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(20-22)19-21(24)25/h21,24-25H,2-20H2,1H3
InChIKeyVNYARFLGORYERN-UHFFFAOYSA-N
XLogP6.06
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.04
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(dioctylamino)ethane-1,1-diol
CID 87744502
2-[docosyl(ethyl)amino]ethane-1,1-diol
CID 175231954
2-[ethyl(octadecyl)amino]ethane-1,1-diol;hydrochloride
CID 173150184
N-(chloromethyl)-N-(2-methylbutyl)decan-1-amine
CID 167141419
2-[icosyl(methyl)amino]ethane-1,1-diol
CID 141462336
1-[5-[2-hydroxypropyl(nonyl)amino]pentyl-nonylamino]propan-2-ol
CID 175685143
2-[hexyl(oxido)amino]ethane-1,1-diol
CID 139707310
1-[2-hydroxypropyl(octadecyl)amino]propan-2-ol;hydrochloride
CID 175112776
chloromethane;N,N-dioctyloctan-1-amine
CID 87084732
N,N-dipentyltridecan-1-amine
CID 139723521
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683
N,N-dipentylpentadecan-1-amine
CID 139722952

Frequently Asked Questions

What is the IUPAC name of 2-[chloromethyl(octadecyl)amino]ethane-1,1-diol?
The IUPAC name of 2-[chloromethyl(octadecyl)amino]ethane-1,1-diol (CID 174867707) is 2-[chloromethyl(octadecyl)amino]ethane-1,1-diol.
What is the SMILES notation for 2-[chloromethyl(octadecyl)amino]ethane-1,1-diol?
The canonical SMILES for 2-[chloromethyl(octadecyl)amino]ethane-1,1-diol is CCCCCCCCCCCCCCCCCCN(CCl)CC(O)O.
What is the InChIKey of 2-[chloromethyl(octadecyl)amino]ethane-1,1-diol?
The InChIKey is VNYARFLGORYERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(20-22)19-21(24)25/h21,24-25H,2-20H2,1H3.
What are the key properties of 2-[chloromethyl(octadecyl)amino]ethane-1,1-diol?
2-[chloromethyl(octadecyl)amino]ethane-1,1-diol has a molecular weight of 378.04 g/mol, XLogP of 6.06, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloromethyl(octadecyl)amino]ethane-1,1-diol is sourced from PubChem (CID 174867707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).