4-[(3-chloro-2-hydroxypropyl)amino]-2-(diethylaminomethyl)phenol

C14H23ClN2O2 — CID 168639218

IUPAC4-[(3-chloro-2-hydroxypropyl)amino]-2-(diethylaminomethyl)phenol
SMILESCCN(CC)Cc1cc(NCC(O)CCl)ccc1O
InChIInChI=1S/C14H23ClN2O2/c1-3-17(4-2)10-11-7-12(5-6-14(11)19)16-9-13(18)8-15/h5-7,13,16,18-19H,3-4,8-10H2,1-2H3
InChIKeyRLHYJHGGMNUSCS-UHFFFAOYSA-N
MW286.80 g/mol
LogP2.25
Rot. Bonds8

About 4-[(3-chloro-2-hydroxypropyl)amino]-2-(diethylaminomethyl)phenol

4-[(3-chloro-2-hydroxypropyl)amino]-2-(diethylaminomethyl)phenol (PubChem CID 168639218) has the molecular formula C14H23ClN2O2 and a molecular weight of 286.80 g/mol. Its IUPAC name is 4-[(3-chloro-2-hydroxypropyl)amino]-2-(diethylaminomethyl)phenol.

Molecular Properties

Compound Name4-[(3-chloro-2-hydroxypropyl)amino]-2-(diethylaminomethyl)phenol
PubChem CID168639218
Molecular FormulaC14H23ClN2O2
Molecular Weight286.80 g/mol
Exact Mass286.14
IUPAC Name4-[(3-chloro-2-hydroxypropyl)amino]-2-(diethylaminomethyl)phenol
SMILESCCN(CC)Cc1cc(NCC(O)CCl)ccc1O
InChIInChI=1S/C14H23ClN2O2/c1-3-17(4-2)10-11-7-12(5-6-14(11)19)16-9-13(18)8-15/h5-7,13,16,18-19H,3-4,8-10H2,1-2H3
InChIKeyRLHYJHGGMNUSCS-UHFFFAOYSA-N
XLogP2.25
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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]-2-(diethylaminomethyl)phenol?
The IUPAC name of 4-[(3-chloro-2-hydroxypropyl)amino]-2-(diethylaminomethyl)phenol (CID 168639218) is 4-[(3-chloro-2-hydroxypropyl)amino]-2-(diethylaminomethyl)phenol.
What is the SMILES notation for 4-[(3-chloro-2-hydroxypropyl)amino]-2-(diethylaminomethyl)phenol?
The canonical SMILES for 4-[(3-chloro-2-hydroxypropyl)amino]-2-(diethylaminomethyl)phenol is CCN(CC)Cc1cc(NCC(O)CCl)ccc1O.
What is the InChIKey of 4-[(3-chloro-2-hydroxypropyl)amino]-2-(diethylaminomethyl)phenol?
The InChIKey is RLHYJHGGMNUSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2/c1-3-17(4-2)10-11-7-12(5-6-14(11)19)16-9-13(18)8-15/h5-7,13,16,18-19H,3-4,8-10H2,1-2H3.
What are the key properties of 4-[(3-chloro-2-hydroxypropyl)amino]-2-(diethylaminomethyl)phenol?
4-[(3-chloro-2-hydroxypropyl)amino]-2-(diethylaminomethyl)phenol has a molecular weight of 286.80 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-hydroxypropyl)amino]-2-(diethylaminomethyl)phenol is sourced from PubChem (CID 168639218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).