3-chloro-4-ethoxy-N-(3-methylcyclobutyl)aniline

C13H18ClNO — CID 104860046

IUPAC3-chloro-4-ethoxy-N-(3-methylcyclobutyl)aniline
SMILESCCOc1ccc(NC2CC(C)C2)cc1Cl
InChIInChI=1S/C13H18ClNO/c1-3-16-13-5-4-10(8-12(13)14)15-11-6-9(2)7-11/h4-5,8-9,11,15H,3,6-7H2,1-2H3
InChIKeyBAUNHUGTGHZNFS-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.95
Rot. Bonds4

About 3-chloro-4-ethoxy-N-(3-methylcyclobutyl)aniline

3-chloro-4-ethoxy-N-(3-methylcyclobutyl)aniline (PubChem CID 104860046) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-(3-methylcyclobutyl)aniline.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-(3-methylcyclobutyl)aniline
PubChem CID104860046
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-chloro-4-ethoxy-N-(3-methylcyclobutyl)aniline
SMILESCCOc1ccc(NC2CC(C)C2)cc1Cl
InChIInChI=1S/C13H18ClNO/c1-3-16-13-5-4-10(8-12(13)14)15-11-6-9(2)7-11/h4-5,8-9,11,15H,3,6-7H2,1-2H3
InChIKeyBAUNHUGTGHZNFS-UHFFFAOYSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-methoxy-N-(3-methylcyclobutyl)aniline
CID 104860047
N-(3-chloro-4-ethoxyphenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083347
5-chloro-N-(3-chloro-4-ethoxyphenyl)-2,3-dihydro-1H-inden-2-amine
CID 115348945
4-ethoxy-N-(3-methylcyclobutyl)aniline
CID 104859963
N-(3-chloro-4-ethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853996
[2-ethoxy-5-[(3-methylcyclopentyl)amino]phenyl]methanol
CID 64500267
3-chloro-N-(2,2-dimethylcyclopentyl)-4-ethoxyaniline
CID 79860269
2-chloro-1-N,1-N-dimethyl-4-N-(3-methylcyclobutyl)benzene-1,4-diamine
CID 104860241
N-(3-chloro-4-ethoxyphenyl)propane-1-sulfonamide
CID 61062480
2-bromo-N-(3-chloro-4-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82012021
N-cyclobutyl-4-ethoxy-3-methylaniline
CID 115884846
3-chloro-N-(3-methylcyclobutyl)-4-nitroaniline
CID 103562261

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-(3-methylcyclobutyl)aniline?
The IUPAC name of 3-chloro-4-ethoxy-N-(3-methylcyclobutyl)aniline (CID 104860046) is 3-chloro-4-ethoxy-N-(3-methylcyclobutyl)aniline.
What is the SMILES notation for 3-chloro-4-ethoxy-N-(3-methylcyclobutyl)aniline?
The canonical SMILES for 3-chloro-4-ethoxy-N-(3-methylcyclobutyl)aniline is CCOc1ccc(NC2CC(C)C2)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-(3-methylcyclobutyl)aniline?
The InChIKey is BAUNHUGTGHZNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-3-16-13-5-4-10(8-12(13)14)15-11-6-9(2)7-11/h4-5,8-9,11,15H,3,6-7H2,1-2H3.
What are the key properties of 3-chloro-4-ethoxy-N-(3-methylcyclobutyl)aniline?
3-chloro-4-ethoxy-N-(3-methylcyclobutyl)aniline has a molecular weight of 239.75 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-(3-methylcyclobutyl)aniline is sourced from PubChem (CID 104860046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).