3-chloro-4-ethoxy-N-(3-methoxybutan-2-yl)aniline

C13H20ClNO2 — CID 115917788

IUPAC3-chloro-4-ethoxy-N-(3-methoxybutan-2-yl)aniline
SMILESCCOc1ccc(NC(C)C(C)OC)cc1Cl
InChIInChI=1S/C13H20ClNO2/c1-5-17-13-7-6-11(8-12(13)14)15-9(2)10(3)16-4/h6-10,15H,5H2,1-4H3
InChIKeyAZSVQJZINFJEEI-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.57
Rot. Bonds6

About 3-chloro-4-ethoxy-N-(3-methoxybutan-2-yl)aniline

3-chloro-4-ethoxy-N-(3-methoxybutan-2-yl)aniline (PubChem CID 115917788) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-(3-methoxybutan-2-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-(3-methoxybutan-2-yl)aniline
PubChem CID115917788
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name3-chloro-4-ethoxy-N-(3-methoxybutan-2-yl)aniline
SMILESCCOc1ccc(NC(C)C(C)OC)cc1Cl
InChIInChI=1S/C13H20ClNO2/c1-5-17-13-7-6-11(8-12(13)14)15-9(2)10(3)16-4/h6-10,15H,5H2,1-4H3
InChIKeyAZSVQJZINFJEEI-UHFFFAOYSA-N
XLogP3.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.57
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

3-chloro-4-ethoxy-N-(1-methoxypropan-2-yl)aniline
CID 62534724
3-chloro-4-ethoxy-N-[1-(4-methoxyphenyl)ethyl]aniline
CID 60943275
3-ethoxy-N-(3-methoxybutan-2-yl)aniline
CID 115917474
3-chloro-4-ethoxy-N-(2-methoxy-1-phenylethyl)aniline
CID 103464030
3-chloro-4-ethoxy-N-(1-pyridin-2-ylethyl)aniline
CID 54863996
2,5-diethoxy-N-(3-methoxybutan-2-yl)aniline
CID 115928387
N'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine
CID 115198257
2-[1-(3-chloro-4-ethoxyanilino)ethyl]-5-fluorophenol
CID 63067302
2-[1-(3-chloro-4-ethoxyanilino)propyl]phenol
CID 60944149
3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline
CID 115917448
3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile
CID 60943016
N'-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine
CID 115202949

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-(3-methoxybutan-2-yl)aniline?
The IUPAC name of 3-chloro-4-ethoxy-N-(3-methoxybutan-2-yl)aniline (CID 115917788) is 3-chloro-4-ethoxy-N-(3-methoxybutan-2-yl)aniline.
What is the SMILES notation for 3-chloro-4-ethoxy-N-(3-methoxybutan-2-yl)aniline?
The canonical SMILES for 3-chloro-4-ethoxy-N-(3-methoxybutan-2-yl)aniline is CCOc1ccc(NC(C)C(C)OC)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-(3-methoxybutan-2-yl)aniline?
The InChIKey is AZSVQJZINFJEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-5-17-13-7-6-11(8-12(13)14)15-9(2)10(3)16-4/h6-10,15H,5H2,1-4H3.
What are the key properties of 3-chloro-4-ethoxy-N-(3-methoxybutan-2-yl)aniline?
3-chloro-4-ethoxy-N-(3-methoxybutan-2-yl)aniline has a molecular weight of 257.76 g/mol, XLogP of 3.57, 6 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-(3-methoxybutan-2-yl)aniline is sourced from PubChem (CID 115917788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).