3-chloro-4-[2-(dimethylamino)ethoxy]aniline;3-chloro-4-[3-(dimethylamino)propoxy]aniline;3-chloro-4-(1-methylpiperidin-4-yl)oxyaniline

C33H49Cl3N6O3 — CID 160686085

IUPAC3-chloro-4-[2-(dimethylamino)ethoxy]aniline;3-chloro-4-[3-(dimethylamino)propoxy]aniline;3-chloro-4-(1-methylpiperidin-4-yl)oxyaniline
SMILESCN(C)CCCOc1ccc(N)cc1Cl.CN(C)CCOc1ccc(N)cc1Cl.CN1CCC(Oc2ccc(N)cc2Cl)CC1
InChIInChI=1S/C12H17ClN2O.C11H17ClN2O.C10H15ClN2O/c1-15-6-4-10(5-7-15)16-12-3-2-9(14)8-11(12)13;1-14(2)6-3-7-15-11-5-4-9(13)8-10(11)12;1-13(2)5-6-14-10-4-3-8(12)7-9(10)11/h2-3,8,10H,4-7,14H2,1H3;4-5,8H,3,6-7,13H2,1-2H3;3-4,7H,5-6,12H2,1-2H3
InChIKeyROTXZDCKFKTRAQ-UHFFFAOYSA-N
MW684.15 g/mol
LogP6.51
Rot. Bonds11

About 3-chloro-4-[2-(dimethylamino)ethoxy]aniline;3-chloro-4-[3-(dimethylamino)propoxy]aniline;3-chloro-4-(1-methylpiperidin-4-yl)oxyaniline

3-chloro-4-[2-(dimethylamino)ethoxy]aniline;3-chloro-4-[3-(dimethylamino)propoxy]aniline;3-chloro-4-(1-methylpiperidin-4-yl)oxyaniline (PubChem CID 160686085) has the molecular formula C33H49Cl3N6O3 and a molecular weight of 684.15 g/mol. Its IUPAC name is 3-chloro-4-[2-(dimethylamino)ethoxy]aniline;3-chloro-4-[3-(dimethylamino)propoxy]aniline;3-chloro-4-(1-methylpiperidin-4-yl)oxyaniline.

Molecular Properties

Compound Name3-chloro-4-[2-(dimethylamino)ethoxy]aniline;3-chloro-4-[3-(dimethylamino)propoxy]aniline;3-chloro-4-(1-methylpiperidin-4-yl)oxyaniline
PubChem CID160686085
Molecular FormulaC33H49Cl3N6O3
Molecular Weight684.15 g/mol
Exact Mass682.29
IUPAC Name3-chloro-4-[2-(dimethylamino)ethoxy]aniline;3-chloro-4-[3-(dimethylamino)propoxy]aniline;3-chloro-4-(1-methylpiperidin-4-yl)oxyaniline
SMILESCN(C)CCCOc1ccc(N)cc1Cl.CN(C)CCOc1ccc(N)cc1Cl.CN1CCC(Oc2ccc(N)cc2Cl)CC1
InChIInChI=1S/C12H17ClN2O.C11H17ClN2O.C10H15ClN2O/c1-15-6-4-10(5-7-15)16-12-3-2-9(14)8-11(12)13;1-14(2)6-3-7-15-11-5-4-9(13)8-10(11)12;1-13(2)5-6-14-10-4-3-8(12)7-9(10)11/h2-3,8,10H,4-7,14H2,1H3;4-5,8H,3,6-7,13H2,1-2H3;3-4,7H,5-6,12H2,1-2H3
InChIKeyROTXZDCKFKTRAQ-UHFFFAOYSA-N
XLogP6.51
TPSA115.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.15
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[2-(dimethylamino)ethoxy]aniline;3-chloro-4-[3-(dimethylamino)propoxy]aniline;3-chloro-4-(1-methylpiperidin-4-yl)oxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(dimethylamino)ethoxy]aniline;3-chloro-4-[3-(dimethylamino)propoxy]aniline;3-chloro-4-(1-methylpiperidin-4-yl)oxyaniline?
The IUPAC name of 3-chloro-4-[2-(dimethylamino)ethoxy]aniline;3-chloro-4-[3-(dimethylamino)propoxy]aniline;3-chloro-4-(1-methylpiperidin-4-yl)oxyaniline (CID 160686085) is 3-chloro-4-[2-(dimethylamino)ethoxy]aniline;3-chloro-4-[3-(dimethylamino)propoxy]aniline;3-chloro-4-(1-methylpiperidin-4-yl)oxyaniline.
What is the SMILES notation for 3-chloro-4-[2-(dimethylamino)ethoxy]aniline;3-chloro-4-[3-(dimethylamino)propoxy]aniline;3-chloro-4-(1-methylpiperidin-4-yl)oxyaniline?
The canonical SMILES for 3-chloro-4-[2-(dimethylamino)ethoxy]aniline;3-chloro-4-[3-(dimethylamino)propoxy]aniline;3-chloro-4-(1-methylpiperidin-4-yl)oxyaniline is CN(C)CCCOc1ccc(N)cc1Cl.CN(C)CCOc1ccc(N)cc1Cl.CN1CCC(Oc2ccc(N)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-[2-(dimethylamino)ethoxy]aniline;3-chloro-4-[3-(dimethylamino)propoxy]aniline;3-chloro-4-(1-methylpiperidin-4-yl)oxyaniline?
The InChIKey is ROTXZDCKFKTRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O.C11H17ClN2O.C10H15ClN2O/c1-15-6-4-10(5-7-15)16-12-3-2-9(14)8-11(12)13;1-14(2)6-3-7-15-11-5-4-9(13)8-10(11)12;1-13(2)5-6-14-10-4-3-8(12)7-9(10)11/h2-3,8,10H,4-7,14H2,1H3;4-5,8H,3,6-7,13H2,1-2H3;3-4,7H,5-6,12H2,1-2H3.
What are the key properties of 3-chloro-4-[2-(dimethylamino)ethoxy]aniline;3-chloro-4-[3-(dimethylamino)propoxy]aniline;3-chloro-4-(1-methylpiperidin-4-yl)oxyaniline?
3-chloro-4-[2-(dimethylamino)ethoxy]aniline;3-chloro-4-[3-(dimethylamino)propoxy]aniline;3-chloro-4-(1-methylpiperidin-4-yl)oxyaniline has a molecular weight of 684.15 g/mol, XLogP of 6.51, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(dimethylamino)ethoxy]aniline;3-chloro-4-[3-(dimethylamino)propoxy]aniline;3-chloro-4-(1-methylpiperidin-4-yl)oxyaniline is sourced from PubChem (CID 160686085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).