3-amino-3-(chloromethyl)pentane-1,5-diol

C6H14ClNO2 — CID 56976862

IUPAC3-amino-3-(chloromethyl)pentane-1,5-diol
SMILESNC(CCl)(CCO)CCO
InChIInChI=1S/C6H14ClNO2/c7-5-6(8,1-3-9)2-4-10/h9-10H,1-5,8H2
InChIKeyYMAPBXBQNXUXHG-UHFFFAOYSA-N
MW167.64 g/mol
LogP-0.31
Rot. Bonds5

About 3-amino-3-(chloromethyl)pentane-1,5-diol

3-amino-3-(chloromethyl)pentane-1,5-diol (PubChem CID 56976862) has the molecular formula C6H14ClNO2 and a molecular weight of 167.64 g/mol. Its IUPAC name is 3-amino-3-(chloromethyl)pentane-1,5-diol.

Molecular Properties

Compound Name3-amino-3-(chloromethyl)pentane-1,5-diol
PubChem CID56976862
Molecular FormulaC6H14ClNO2
Molecular Weight167.64 g/mol
Exact Mass167.07
IUPAC Name3-amino-3-(chloromethyl)pentane-1,5-diol
SMILESNC(CCl)(CCO)CCO
InChIInChI=1S/C6H14ClNO2/c7-5-6(8,1-3-9)2-4-10/h9-10H,1-5,8H2
InChIKeyYMAPBXBQNXUXHG-UHFFFAOYSA-N
XLogP-0.31
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.64
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-(trichlorosilylmethyl)pentane-1,5-diol
CID 162171903
3-amino-3-chloropentane-1,5-diol
CID 88510587
3-amino-3-(2-hydroxyethyl)pentane-1,5-diol;sulfuric acid
CID 90239687
acetic acid;3-amino-3-(2-hydroxyethyl)pentane-1,5-diol
CID 173173099
4-amino-4-(3-hydroxypropyl)octane-1,8-diol
CID 87211822
(2S)-2-amino-2-propylbutane-1,4-diol
CID 174635362
1-aminopropane-1,1,3-triol
CID 54460463
3-amino-3-methylbutan-1-ol
CID 641000
(dichloromethane);3,3-dichloropentane-1,5-diol
CID 173053868
3-amino-3-ethylpentan-1-ol;formic acid
CID 173452352
3-amino-3-hexadecylpentane-1,5-diol;hydrochloride
CID 173408839
3-amino-3-octadecylpentane-1,5-diol;hydrochloride
CID 173050553

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(chloromethyl)pentane-1,5-diol?
The IUPAC name of 3-amino-3-(chloromethyl)pentane-1,5-diol (CID 56976862) is 3-amino-3-(chloromethyl)pentane-1,5-diol.
What is the SMILES notation for 3-amino-3-(chloromethyl)pentane-1,5-diol?
The canonical SMILES for 3-amino-3-(chloromethyl)pentane-1,5-diol is NC(CCl)(CCO)CCO.
What is the InChIKey of 3-amino-3-(chloromethyl)pentane-1,5-diol?
The InChIKey is YMAPBXBQNXUXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14ClNO2/c7-5-6(8,1-3-9)2-4-10/h9-10H,1-5,8H2.
What are the key properties of 3-amino-3-(chloromethyl)pentane-1,5-diol?
3-amino-3-(chloromethyl)pentane-1,5-diol has a molecular weight of 167.64 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(chloromethyl)pentane-1,5-diol is sourced from PubChem (CID 56976862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).