3-chloro-N-[2-(2-methylbutan-2-yloxy)ethyl]aniline

C13H20ClNO — CID 62598479

IUPAC3-chloro-N-[2-(2-methylbutan-2-yloxy)ethyl]aniline
SMILESCCC(C)(C)OCCNc1cccc(Cl)c1
InChIInChI=1S/C13H20ClNO/c1-4-13(2,3)16-9-8-15-12-7-5-6-11(14)10-12/h5-7,10,15H,4,8-9H2,1-3H3
InChIKeyMSIFCUMWLRDAPL-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.96
Rot. Bonds6

About 3-chloro-N-[2-(2-methylbutan-2-yloxy)ethyl]aniline

3-chloro-N-[2-(2-methylbutan-2-yloxy)ethyl]aniline (PubChem CID 62598479) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 3-chloro-N-[2-(2-methylbutan-2-yloxy)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[2-(2-methylbutan-2-yloxy)ethyl]aniline
PubChem CID62598479
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name3-chloro-N-[2-(2-methylbutan-2-yloxy)ethyl]aniline
SMILESCCC(C)(C)OCCNc1cccc(Cl)c1
InChIInChI=1S/C13H20ClNO/c1-4-13(2,3)16-9-8-15-12-7-5-6-11(14)10-12/h5-7,10,15H,4,8-9H2,1-3H3
InChIKeyMSIFCUMWLRDAPL-UHFFFAOYSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.96
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-methylpropan-2-yl)oxy]ethyl]aniline
CID 62597642
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-octoxyethyl)aniline
CID 63506591
3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline
CID 63505403
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-(3,4-difluorophenoxy)ethyl]aniline
CID 62597196
4-[2-(3-chloroanilino)ethoxy]benzoic acid
CID 103234177
N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806277
3-chloro-N-[4-(4-methylphenoxy)butyl]aniline
CID 82096501

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2-methylbutan-2-yloxy)ethyl]aniline?
The IUPAC name of 3-chloro-N-[2-(2-methylbutan-2-yloxy)ethyl]aniline (CID 62598479) is 3-chloro-N-[2-(2-methylbutan-2-yloxy)ethyl]aniline.
What is the SMILES notation for 3-chloro-N-[2-(2-methylbutan-2-yloxy)ethyl]aniline?
The canonical SMILES for 3-chloro-N-[2-(2-methylbutan-2-yloxy)ethyl]aniline is CCC(C)(C)OCCNc1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-(2-methylbutan-2-yloxy)ethyl]aniline?
The InChIKey is MSIFCUMWLRDAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-4-13(2,3)16-9-8-15-12-7-5-6-11(14)10-12/h5-7,10,15H,4,8-9H2,1-3H3.
What are the key properties of 3-chloro-N-[2-(2-methylbutan-2-yloxy)ethyl]aniline?
3-chloro-N-[2-(2-methylbutan-2-yloxy)ethyl]aniline has a molecular weight of 241.76 g/mol, XLogP of 3.96, 6 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-methylbutan-2-yloxy)ethyl]aniline is sourced from PubChem (CID 62598479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).