2-chloro-3-(3-methylbutan-2-yl)aniline

C11H16ClN — CID 155447966

IUPAC2-chloro-3-(3-methylbutan-2-yl)aniline
SMILESCC(C)C(C)c1cccc(N)c1Cl
InChIInChI=1S/C11H16ClN/c1-7(2)8(3)9-5-4-6-10(13)11(9)12/h4-8H,13H2,1-3H3
InChIKeyDQHNOUTUWQDIOU-UHFFFAOYSA-N
MW197.71 g/mol
LogP3.68
Rot. Bonds2

About 2-chloro-3-(3-methylbutan-2-yl)aniline

2-chloro-3-(3-methylbutan-2-yl)aniline (PubChem CID 155447966) has the molecular formula C11H16ClN and a molecular weight of 197.71 g/mol. Its IUPAC name is 2-chloro-3-(3-methylbutan-2-yl)aniline.

Molecular Properties

Compound Name2-chloro-3-(3-methylbutan-2-yl)aniline
PubChem CID155447966
Molecular FormulaC11H16ClN
Molecular Weight197.71 g/mol
Exact Mass197.10
IUPAC Name2-chloro-3-(3-methylbutan-2-yl)aniline
SMILESCC(C)C(C)c1cccc(N)c1Cl
InChIInChI=1S/C11H16ClN/c1-7(2)8(3)9-5-4-6-10(13)11(9)12/h4-8H,13H2,1-3H3
InChIKeyDQHNOUTUWQDIOU-UHFFFAOYSA-N
XLogP3.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.71
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chlorobenzene-1,3-diamine;dihydrochloride
CID 141430940
1-chloro-2-fluoro-3-[(2S)-3-methylbutan-2-yl]benzene
CID 147465889
2-chloro-3-propan-2-yloxyaniline
CID 67383327
1-(2,3-diaminophenyl)ethanol
CID 18668016
2-chloro-6-propan-2-ylaniline
CID 18981698
1-(2,3-diaminophenyl)ethanethiol
CID 141372942
1-(2-aminophenyl)-2-methylpropan-1-ol
CID 64834180
(1S)-1-(2-aminophenyl)ethanol
CID 12749796
2,3-bis(1-chloroethyl)aniline
CID 23046773
(1R)-1-[2-chloro-3-(difluoromethyl)phenyl]ethanamine
CID 155687240
(2S,3S)-3-(2-aminophenyl)butan-2-ol
CID 131028904
(1S,2S)-1-(2-aminophenyl)propane-1,2-diol
CID 54485712

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3-methylbutan-2-yl)aniline?
The IUPAC name of 2-chloro-3-(3-methylbutan-2-yl)aniline (CID 155447966) is 2-chloro-3-(3-methylbutan-2-yl)aniline.
What is the SMILES notation for 2-chloro-3-(3-methylbutan-2-yl)aniline?
The canonical SMILES for 2-chloro-3-(3-methylbutan-2-yl)aniline is CC(C)C(C)c1cccc(N)c1Cl.
What is the InChIKey of 2-chloro-3-(3-methylbutan-2-yl)aniline?
The InChIKey is DQHNOUTUWQDIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN/c1-7(2)8(3)9-5-4-6-10(13)11(9)12/h4-8H,13H2,1-3H3.
What are the key properties of 2-chloro-3-(3-methylbutan-2-yl)aniline?
2-chloro-3-(3-methylbutan-2-yl)aniline has a molecular weight of 197.71 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3-methylbutan-2-yl)aniline is sourced from PubChem (CID 155447966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).