3-chloro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline

C17H18ClNO — CID 107715792

IUPAC3-chloro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline
SMILESNc1cccc(Cl)c1OCC1CCCc2ccccc21
InChIInChI=1S/C17H18ClNO/c18-15-9-4-10-16(19)17(15)20-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-2,4-5,8-10,13H,3,6-7,11,19H2
InChIKeyJBCXTNGKSHRNAY-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.42
Rot. Bonds3

About 3-chloro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline

3-chloro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline (PubChem CID 107715792) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is 3-chloro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline.

Molecular Properties

Compound Name3-chloro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline
PubChem CID107715792
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name3-chloro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline
SMILESNc1cccc(Cl)c1OCC1CCCc2ccccc21
InChIInChI=1S/C17H18ClNO/c18-15-9-4-10-16(19)17(15)20-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-2,4-5,8-10,13H,3,6-7,11,19H2
InChIKeyJBCXTNGKSHRNAY-UHFFFAOYSA-N
XLogP4.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline
CID 63772089
[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine
CID 114318313
1-[(2,6-dimethylphenoxy)methyl]-1,2,3,4-tetrahydronaphthalene
CID 83056818
3-bromo-5-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline
CID 63771567
1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1,2,3,4-tetrahydronaphthalene
CID 115956622
4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline
CID 63771052
2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)benzonitrile
CID 102724073
4-chloro-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)indole
CID 116623661
1,2-dichlorobenzene;(1S)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 142874609
3-chloro-2-(oxolan-2-ylmethoxy)aniline
CID 43187374
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 15742901
3-chloro-2-[[(2S)-oxan-2-yl]methoxy]aniline
CID 26189169

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline?
The IUPAC name of 3-chloro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline (CID 107715792) is 3-chloro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline.
What is the SMILES notation for 3-chloro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline?
The canonical SMILES for 3-chloro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline is Nc1cccc(Cl)c1OCC1CCCc2ccccc21.
What is the InChIKey of 3-chloro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline?
The InChIKey is JBCXTNGKSHRNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c18-15-9-4-10-16(19)17(15)20-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-2,4-5,8-10,13H,3,6-7,11,19H2.
What are the key properties of 3-chloro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline?
3-chloro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline has a molecular weight of 287.79 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline is sourced from PubChem (CID 107715792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).