1-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]propane-1,2,3-triol

C12H18ClNO4 — CID 168637818

IUPAC1-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]propane-1,2,3-triol
SMILESOCC(O)C(O)c1ccc(NCC(O)CCl)cc1
InChIInChI=1S/C12H18ClNO4/c13-5-10(16)6-14-9-3-1-8(2-4-9)12(18)11(17)7-15/h1-4,10-12,14-18H,5-7H2
InChIKeyMPIJLWJRLDOFBQ-UHFFFAOYSA-N
MW275.73 g/mol
LogP0.08
Rot. Bonds7

About 1-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]propane-1,2,3-triol

1-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]propane-1,2,3-triol (PubChem CID 168637818) has the molecular formula C12H18ClNO4 and a molecular weight of 275.73 g/mol. Its IUPAC name is 1-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]propane-1,2,3-triol.

Molecular Properties

Compound Name1-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]propane-1,2,3-triol
PubChem CID168637818
Molecular FormulaC12H18ClNO4
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Name1-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]propane-1,2,3-triol
SMILESOCC(O)C(O)c1ccc(NCC(O)CCl)cc1
InChIInChI=1S/C12H18ClNO4/c13-5-10(16)6-14-9-3-1-8(2-4-9)12(18)11(17)7-15/h1-4,10-12,14-18H,5-7H2
InChIKeyMPIJLWJRLDOFBQ-UHFFFAOYSA-N
XLogP0.08
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 50.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-chloro-3-(4-fluoroanilino)propan-2-ol
CID 141225780
1-anilino-3-chloropropan-2-ol
CID 3640254
1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol
CID 168636994
1-chloro-3-[4-(4-phenylphenyl)anilino]propan-2-ol
CID 168636829
3-(4-chloroanilino)propane-1,2-diol
CID 76891534
N-[4-(1,2,3-trihydroxypropyl)phenyl]formamide
CID 168654124
1-chloro-3-(4-naphthalen-1-ylanilino)propan-2-ol
CID 168636588
1-chloro-3-[4-(2-hydroxyethoxy)anilino]propan-2-ol
CID 168638340
(1S)-1-(4-hydroxyphenyl)propane-1,2,3-triol
CID 141239504
1-chloro-3-[4-(2-pyridin-4-ylethyl)anilino]propan-2-ol
CID 168638130
3-[[4-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol
CID 21351792
1-chloro-3-(4-heptylanilino)propan-2-ol
CID 168640950

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]propane-1,2,3-triol?
The IUPAC name of 1-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]propane-1,2,3-triol (CID 168637818) is 1-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]propane-1,2,3-triol.
What is the SMILES notation for 1-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]propane-1,2,3-triol?
The canonical SMILES for 1-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]propane-1,2,3-triol is OCC(O)C(O)c1ccc(NCC(O)CCl)cc1.
What is the InChIKey of 1-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]propane-1,2,3-triol?
The InChIKey is MPIJLWJRLDOFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4/c13-5-10(16)6-14-9-3-1-8(2-4-9)12(18)11(17)7-15/h1-4,10-12,14-18H,5-7H2.
What are the key properties of 1-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]propane-1,2,3-triol?
1-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]propane-1,2,3-triol has a molecular weight of 275.73 g/mol, XLogP of 0.08, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]propane-1,2,3-triol is sourced from PubChem (CID 168637818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).