4-chloro-2-[3-(diethylamino)propyliminomethyl]phenol

C14H21ClN2O — CID 135659272

IUPAC4-chloro-2-[3-(diethylamino)propyliminomethyl]phenol
SMILESCCN(CC)CCC/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C14H21ClN2O/c1-3-17(4-2)9-5-8-16-11-12-10-13(15)6-7-14(12)18/h6-7,10-11,18H,3-5,8-9H2,1-2H3/b16-11+
InChIKeyWCBSEKGEXAUCFL-LFIBNONCSA-N
MW268.79 g/mol
LogP3.20
Rot. Bonds7

About 4-chloro-2-[3-(diethylamino)propyliminomethyl]phenol

4-chloro-2-[3-(diethylamino)propyliminomethyl]phenol (PubChem CID 135659272) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 4-chloro-2-[3-(diethylamino)propyliminomethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[3-(diethylamino)propyliminomethyl]phenol
PubChem CID135659272
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name4-chloro-2-[3-(diethylamino)propyliminomethyl]phenol
SMILESCCN(CC)CCC/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C14H21ClN2O/c1-3-17(4-2)9-5-8-16-11-12-10-13(15)6-7-14(12)18/h6-7,10-11,18H,3-5,8-9H2,1-2H3/b16-11+
InChIKeyWCBSEKGEXAUCFL-LFIBNONCSA-N
XLogP3.20
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(diethylamino)propyliminomethyl]phenol?
The IUPAC name of 4-chloro-2-[3-(diethylamino)propyliminomethyl]phenol (CID 135659272) is 4-chloro-2-[3-(diethylamino)propyliminomethyl]phenol.
What is the SMILES notation for 4-chloro-2-[3-(diethylamino)propyliminomethyl]phenol?
The canonical SMILES for 4-chloro-2-[3-(diethylamino)propyliminomethyl]phenol is CCN(CC)CCC/N=C/c1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[3-(diethylamino)propyliminomethyl]phenol?
The InChIKey is WCBSEKGEXAUCFL-LFIBNONCSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-3-17(4-2)9-5-8-16-11-12-10-13(15)6-7-14(12)18/h6-7,10-11,18H,3-5,8-9H2,1-2H3/b16-11+.
What are the key properties of 4-chloro-2-[3-(diethylamino)propyliminomethyl]phenol?
4-chloro-2-[3-(diethylamino)propyliminomethyl]phenol has a molecular weight of 268.79 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(diethylamino)propyliminomethyl]phenol is sourced from PubChem (CID 135659272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).