3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline

C12H18ClNO — CID 62597642

IUPAC3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
SMILESCC(C)(C)OCCNc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNO/c1-12(2,3)15-8-7-14-11-6-4-5-10(13)9-11/h4-6,9,14H,7-8H2,1-3H3
InChIKeyKESGBSVXQXCWEU-UHFFFAOYSA-N
MW227.73 g/mol
LogP3.57
Rot. Bonds4

About 3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline

3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline (PubChem CID 62597642) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
PubChem CID62597642
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
SMILESCC(C)(C)OCCNc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNO/c1-12(2,3)15-8-7-14-11-6-4-5-10(13)9-11/h4-6,9,14H,7-8H2,1-3H3
InChIKeyKESGBSVXQXCWEU-UHFFFAOYSA-N
XLogP3.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-(2-methylbutan-2-yloxy)ethyl]aniline
CID 62598479
3-chloro-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]aniline
CID 104561477
N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750
3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline
CID 63505403
3-chloro-N-(2-octoxyethyl)aniline
CID 63506591
3-chloro-N-[2-(2,3-dimethylphenoxy)ethyl]aniline
CID 55195520
N'-(3-chlorophenyl)ethane-1,2-diamine
CID 11008376
3-chloro-N-(2-methylsulfanylethyl)aniline
CID 62581736
3-chloro-N-[2-(3-methylphenyl)ethyl]aniline
CID 68835949
3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline
CID 62597196
4-[2-(3-chloroanilino)ethoxy]benzoic acid
CID 103234177
2-bromo-5-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 112589304

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
The IUPAC name of 3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline (CID 62597642) is 3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline.
What is the SMILES notation for 3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
The canonical SMILES for 3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline is CC(C)(C)OCCNc1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
The InChIKey is KESGBSVXQXCWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-12(2,3)15-8-7-14-11-6-4-5-10(13)9-11/h4-6,9,14H,7-8H2,1-3H3.
What are the key properties of 3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline has a molecular weight of 227.73 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline is sourced from PubChem (CID 62597642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).