3-chloro-4-ethoxy-N-(1-methoxypropan-2-yl)aniline

C12H18ClNO2 — CID 62534724

IUPAC3-chloro-4-ethoxy-N-(1-methoxypropan-2-yl)aniline
SMILESCCOc1ccc(NC(C)COC)cc1Cl
InChIInChI=1S/C12H18ClNO2/c1-4-16-12-6-5-10(7-11(12)13)14-9(2)8-15-3/h5-7,9,14H,4,8H2,1-3H3
InChIKeyDKBCWMRBJIDWFH-UHFFFAOYSA-N
MW243.73 g/mol
LogP3.19
Rot. Bonds6

About 3-chloro-4-ethoxy-N-(1-methoxypropan-2-yl)aniline

3-chloro-4-ethoxy-N-(1-methoxypropan-2-yl)aniline (PubChem CID 62534724) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-(1-methoxypropan-2-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-(1-methoxypropan-2-yl)aniline
PubChem CID62534724
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name3-chloro-4-ethoxy-N-(1-methoxypropan-2-yl)aniline
SMILESCCOc1ccc(NC(C)COC)cc1Cl
InChIInChI=1S/C12H18ClNO2/c1-4-16-12-6-5-10(7-11(12)13)14-9(2)8-15-3/h5-7,9,14H,4,8H2,1-3H3
InChIKeyDKBCWMRBJIDWFH-UHFFFAOYSA-N
XLogP3.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 53.19
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

4-ethoxy-3-methoxy-N-(1-methoxypropan-2-yl)aniline
CID 62536992
3-chloro-4-ethoxy-N-(2-methoxy-1-phenylethyl)aniline
CID 103464030
3-ethoxy-N-(1-methoxypropan-2-yl)-4-methylaniline
CID 115663718
3-chloro-4-ethoxy-N-(3-methoxybutan-2-yl)aniline
CID 115917788
3-chloro-4-ethoxy-N-[1-(4-methoxyphenyl)ethyl]aniline
CID 60943275
2-chloro-4-[[(2R)-1-methoxypropan-2-yl]amino]benzonitrile
CID 94473129
3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 82864734
3-chloro-4-ethoxy-N-(1-pyridin-2-ylethyl)aniline
CID 54863996
2-ethoxy-N-(1-methoxypropan-2-yl)-4-methylaniline
CID 62535868
3-chloro-N-hex-5-en-2-yl-4-propoxyaniline
CID 113437888
N'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine
CID 115198257
2-[1-(3-chloro-4-ethoxyanilino)ethyl]-5-fluorophenol
CID 63067302

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-(1-methoxypropan-2-yl)aniline?
The IUPAC name of 3-chloro-4-ethoxy-N-(1-methoxypropan-2-yl)aniline (CID 62534724) is 3-chloro-4-ethoxy-N-(1-methoxypropan-2-yl)aniline.
What is the SMILES notation for 3-chloro-4-ethoxy-N-(1-methoxypropan-2-yl)aniline?
The canonical SMILES for 3-chloro-4-ethoxy-N-(1-methoxypropan-2-yl)aniline is CCOc1ccc(NC(C)COC)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-(1-methoxypropan-2-yl)aniline?
The InChIKey is DKBCWMRBJIDWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-4-16-12-6-5-10(7-11(12)13)14-9(2)8-15-3/h5-7,9,14H,4,8H2,1-3H3.
What are the key properties of 3-chloro-4-ethoxy-N-(1-methoxypropan-2-yl)aniline?
3-chloro-4-ethoxy-N-(1-methoxypropan-2-yl)aniline has a molecular weight of 243.73 g/mol, XLogP of 3.19, 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-(1-methoxypropan-2-yl)aniline is sourced from PubChem (CID 62534724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).