4-[(3-chloro-2-hydroxypropyl)amino]naphthalen-1-ol

C13H14ClNO2 — CID 168636995

IUPAC4-[(3-chloro-2-hydroxypropyl)amino]naphthalen-1-ol
SMILESOc1ccc(NCC(O)CCl)c2ccccc12
InChIInChI=1S/C13H14ClNO2/c14-7-9(16)8-15-12-5-6-13(17)11-4-2-1-3-10(11)12/h1-6,9,15-17H,7-8H2
InChIKeySMQFWISOUCSOAC-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.56
Rot. Bonds4

About 4-[(3-chloro-2-hydroxypropyl)amino]naphthalen-1-ol

4-[(3-chloro-2-hydroxypropyl)amino]naphthalen-1-ol (PubChem CID 168636995) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 4-[(3-chloro-2-hydroxypropyl)amino]naphthalen-1-ol.

Molecular Properties

Compound Name4-[(3-chloro-2-hydroxypropyl)amino]naphthalen-1-ol
PubChem CID168636995
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name4-[(3-chloro-2-hydroxypropyl)amino]naphthalen-1-ol
SMILESOc1ccc(NCC(O)CCl)c2ccccc12
InChIInChI=1S/C13H14ClNO2/c14-7-9(16)8-15-12-5-6-13(17)11-4-2-1-3-10(11)12/h1-6,9,15-17H,7-8H2
InChIKeySMQFWISOUCSOAC-UHFFFAOYSA-N
XLogP2.56
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-hydroxypropyl)amino]naphthalen-1-ol?
The IUPAC name of 4-[(3-chloro-2-hydroxypropyl)amino]naphthalen-1-ol (CID 168636995) is 4-[(3-chloro-2-hydroxypropyl)amino]naphthalen-1-ol.
What is the SMILES notation for 4-[(3-chloro-2-hydroxypropyl)amino]naphthalen-1-ol?
The canonical SMILES for 4-[(3-chloro-2-hydroxypropyl)amino]naphthalen-1-ol is Oc1ccc(NCC(O)CCl)c2ccccc12.
What is the InChIKey of 4-[(3-chloro-2-hydroxypropyl)amino]naphthalen-1-ol?
The InChIKey is SMQFWISOUCSOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c14-7-9(16)8-15-12-5-6-13(17)11-4-2-1-3-10(11)12/h1-6,9,15-17H,7-8H2.
What are the key properties of 4-[(3-chloro-2-hydroxypropyl)amino]naphthalen-1-ol?
4-[(3-chloro-2-hydroxypropyl)amino]naphthalen-1-ol has a molecular weight of 251.71 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-hydroxypropyl)amino]naphthalen-1-ol is sourced from PubChem (CID 168636995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).