3-chloro-4-ethoxy-N-(oxolan-2-ylmethyl)aniline

C13H18ClNO2 — CID 82835543

IUPAC3-chloro-4-ethoxy-N-(oxolan-2-ylmethyl)aniline
SMILESCCOc1ccc(NCC2CCCO2)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-2-16-13-6-5-10(8-12(13)14)15-9-11-4-3-7-17-11/h5-6,8,11,15H,2-4,7,9H2,1H3
InChIKeyNJRKTLDZGDLXRJ-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.33
Rot. Bonds5

About 3-chloro-4-ethoxy-N-(oxolan-2-ylmethyl)aniline

3-chloro-4-ethoxy-N-(oxolan-2-ylmethyl)aniline (PubChem CID 82835543) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-(oxolan-2-ylmethyl)aniline
PubChem CID82835543
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name3-chloro-4-ethoxy-N-(oxolan-2-ylmethyl)aniline
SMILESCCOc1ccc(NCC2CCCO2)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-2-16-13-6-5-10(8-12(13)14)15-9-11-4-3-7-17-11/h5-6,8,11,15H,2-4,7,9H2,1H3
InChIKeyNJRKTLDZGDLXRJ-UHFFFAOYSA-N
XLogP3.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine
CID 55232740
2-ethoxy-4-N-(oxan-2-ylmethyl)benzene-1,4-diamine
CID 55233551
3-chloro-4-ethoxy-N-(piperidin-4-ylmethyl)aniline
CID 79707140
2-(2,4-dichlorophenoxy)-N-[4-(oxolan-2-ylmethylamino)phenyl]acetamide
CID 112981199
2,5-dichloro-4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 40793346
4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 43082564
2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886769
4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline
CID 82858458
1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19677559
5-chloro-2-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 17297293
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51992842
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4717413

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 3-chloro-4-ethoxy-N-(oxolan-2-ylmethyl)aniline (CID 82835543) is 3-chloro-4-ethoxy-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-ethoxy-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 3-chloro-4-ethoxy-N-(oxolan-2-ylmethyl)aniline is CCOc1ccc(NCC2CCCO2)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is NJRKTLDZGDLXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-2-16-13-6-5-10(8-12(13)14)15-9-11-4-3-7-17-11/h5-6,8,11,15H,2-4,7,9H2,1H3.
What are the key properties of 3-chloro-4-ethoxy-N-(oxolan-2-ylmethyl)aniline?
3-chloro-4-ethoxy-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 255.74 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 82835543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).