3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline

C12H18ClNO2 — CID 112587104

IUPAC3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
SMILESCC(C)(C)OCCOc1ccc(N)cc1Cl
InChIInChI=1S/C12H18ClNO2/c1-12(2,3)16-7-6-15-11-5-4-9(14)8-10(11)13/h4-5,8H,6-7,14H2,1-3H3
InChIKeyMROJHFCGBRDHFS-UHFFFAOYSA-N
MW243.73 g/mol
LogP3.12
Rot. Bonds4

About 3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline

3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline (PubChem CID 112587104) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline.

Molecular Properties

Compound Name3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
PubChem CID112587104
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
SMILESCC(C)(C)OCCOc1ccc(N)cc1Cl
InChIInChI=1S/C12H18ClNO2/c1-12(2,3)16-7-6-15-11-5-4-9(14)8-10(11)13/h4-5,8H,6-7,14H2,1-3H3
InChIKeyMROJHFCGBRDHFS-UHFFFAOYSA-N
XLogP3.12
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-ethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzene
CID 138473747
3-(difluoromethyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
CID 112587044
3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 62057318
3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
CID 112588511
3-chloro-4-pentoxyaniline;hydrochloride
CID 134110655
3-chloro-4-nonoxyaniline
CID 43129005
[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine
CID 112586997
2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
CID 112587870
3-(4-amino-2-chlorophenoxy)-N,N-dimethylpropanamide
CID 47002615
methyl 4-(4-amino-2-chlorophenoxy)butanoate
CID 43377677
3-chloro-4-(cyclopropylmethoxy)aniline
CID 19626993
3-chloro-4-(3-pyridin-4-ylpropoxy)aniline
CID 29006391

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline?
The IUPAC name of 3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline (CID 112587104) is 3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline.
What is the SMILES notation for 3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline?
The canonical SMILES for 3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline is CC(C)(C)OCCOc1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline?
The InChIKey is MROJHFCGBRDHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-12(2,3)16-7-6-15-11-5-4-9(14)8-10(11)13/h4-5,8H,6-7,14H2,1-3H3.
What are the key properties of 3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline?
3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline has a molecular weight of 243.73 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline is sourced from PubChem (CID 112587104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).