2-[(3-chloro-2-hydroxypropyl)amino]butane-1,4-diol

C7H16ClNO3 — CID 23396804

IUPAC2-[(3-chloro-2-hydroxypropyl)amino]butane-1,4-diol
SMILESOCCC(CO)NCC(O)CCl
InChIInChI=1S/C7H16ClNO3/c8-3-7(12)4-9-6(5-11)1-2-10/h6-7,9-12H,1-5H2
InChIKeyJFDNNGOCTUYAFB-UHFFFAOYSA-N
MW197.66 g/mol
LogP-1.08
Rot. Bonds7

About 2-[(3-chloro-2-hydroxypropyl)amino]butane-1,4-diol

2-[(3-chloro-2-hydroxypropyl)amino]butane-1,4-diol (PubChem CID 23396804) has the molecular formula C7H16ClNO3 and a molecular weight of 197.66 g/mol. Its IUPAC name is 2-[(3-chloro-2-hydroxypropyl)amino]butane-1,4-diol.

Molecular Properties

Compound Name2-[(3-chloro-2-hydroxypropyl)amino]butane-1,4-diol
PubChem CID23396804
Molecular FormulaC7H16ClNO3
Molecular Weight197.66 g/mol
Exact Mass197.08
IUPAC Name2-[(3-chloro-2-hydroxypropyl)amino]butane-1,4-diol
SMILESOCCC(CO)NCC(O)CCl
InChIInChI=1S/C7H16ClNO3/c8-3-7(12)4-9-6(5-11)1-2-10/h6-7,9-12H,1-5H2
InChIKeyJFDNNGOCTUYAFB-UHFFFAOYSA-N
XLogP-1.08
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-chlorobutane-1,3-diol
CID 7021080
(2R)-1-chloro-3-(propan-2-ylamino)propan-2-ol
CID 12624614
1-chloro-3-hydrazinylpropan-2-ol
CID 156701816
2-(2-hydroxybutylamino)-4-methylpentan-1-ol
CID 61245406
2-(2-hydroxypropylamino)pentan-1-ol
CID 126754645
2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid
CID 156963523
2-chloroethanol;propane-1,2,3-triol
CID 159289290
3-[bis(3-chloro-2-hydroxypropyl)amino]butan-1-ol
CID 142057138
(3S)-4-[(3S)-4-chloro-3-hydroxybutoxy]butane-1,3-diol
CID 163197474
2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol
CID 65314255
3-(1-methoxypentan-2-ylamino)propane-1,2-diol
CID 77035883
1-chloro-3-(1-phenylethylamino)propan-2-ol
CID 14089777

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-hydroxypropyl)amino]butane-1,4-diol?
The IUPAC name of 2-[(3-chloro-2-hydroxypropyl)amino]butane-1,4-diol (CID 23396804) is 2-[(3-chloro-2-hydroxypropyl)amino]butane-1,4-diol.
What is the SMILES notation for 2-[(3-chloro-2-hydroxypropyl)amino]butane-1,4-diol?
The canonical SMILES for 2-[(3-chloro-2-hydroxypropyl)amino]butane-1,4-diol is OCCC(CO)NCC(O)CCl.
What is the InChIKey of 2-[(3-chloro-2-hydroxypropyl)amino]butane-1,4-diol?
The InChIKey is JFDNNGOCTUYAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClNO3/c8-3-7(12)4-9-6(5-11)1-2-10/h6-7,9-12H,1-5H2.
What are the key properties of 2-[(3-chloro-2-hydroxypropyl)amino]butane-1,4-diol?
2-[(3-chloro-2-hydroxypropyl)amino]butane-1,4-diol has a molecular weight of 197.66 g/mol, XLogP of -1.08, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-hydroxypropyl)amino]butane-1,4-diol is sourced from PubChem (CID 23396804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).