4-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]-N,N-dimethylaniline;hydrochloride

C21H31ClN2O — CID 54583789

IUPAC4-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]-N,N-dimethylaniline;hydrochloride
SMILESCN(C)CCCOc1ccccc1CCc1ccc(N(C)C)cc1.Cl
InChIInChI=1S/C21H30N2O.ClH/c1-22(2)16-7-17-24-21-9-6-5-8-19(21)13-10-18-11-14-20(15-12-18)23(3)4;/h5-6,8-9,11-12,14-15H,7,10,13,16-17H2,1-4H3;1H
InChIKeyCVBCWRJZHUUJLL-UHFFFAOYSA-N
MW362.95 g/mol
LogP4.29
Rot. Bonds9

About 4-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]-N,N-dimethylaniline;hydrochloride

4-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]-N,N-dimethylaniline;hydrochloride (PubChem CID 54583789) has the molecular formula C21H31ClN2O and a molecular weight of 362.95 g/mol. Its IUPAC name is 4-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]-N,N-dimethylaniline;hydrochloride.

Molecular Properties

Compound Name4-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]-N,N-dimethylaniline;hydrochloride
PubChem CID54583789
Molecular FormulaC21H31ClN2O
Molecular Weight362.95 g/mol
Exact Mass362.21
IUPAC Name4-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]-N,N-dimethylaniline;hydrochloride
SMILESCN(C)CCCOc1ccccc1CCc1ccc(N(C)C)cc1.Cl
InChIInChI=1S/C21H30N2O.ClH/c1-22(2)16-7-17-24-21-9-6-5-8-19(21)13-10-18-11-14-20(15-12-18)23(3)4;/h5-6,8-9,11-12,14-15H,7,10,13,16-17H2,1-4H3;1H
InChIKeyCVBCWRJZHUUJLL-UHFFFAOYSA-N
XLogP4.29
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.95
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]-N,N-dimethylaniline;hydrochloride?
The IUPAC name of 4-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]-N,N-dimethylaniline;hydrochloride (CID 54583789) is 4-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]-N,N-dimethylaniline;hydrochloride.
What is the SMILES notation for 4-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]-N,N-dimethylaniline;hydrochloride?
The canonical SMILES for 4-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]-N,N-dimethylaniline;hydrochloride is CN(C)CCCOc1ccccc1CCc1ccc(N(C)C)cc1.Cl.
What is the InChIKey of 4-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]-N,N-dimethylaniline;hydrochloride?
The InChIKey is CVBCWRJZHUUJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O.ClH/c1-22(2)16-7-17-24-21-9-6-5-8-19(21)13-10-18-11-14-20(15-12-18)23(3)4;/h5-6,8-9,11-12,14-15H,7,10,13,16-17H2,1-4H3;1H.
What are the key properties of 4-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]-N,N-dimethylaniline;hydrochloride?
4-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]-N,N-dimethylaniline;hydrochloride has a molecular weight of 362.95 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[3-(dimethylamino)propoxy]phenyl]ethyl]-N,N-dimethylaniline;hydrochloride is sourced from PubChem (CID 54583789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).