4-chloro-3-(3-methylbutan-2-ylsulfinylmethyl)aniline

C12H18ClNOS — CID 107753720

IUPAC4-chloro-3-(3-methylbutan-2-ylsulfinylmethyl)aniline
SMILESCC(C)C(C)S(=O)Cc1cc(N)ccc1Cl
InChIInChI=1S/C12H18ClNOS/c1-8(2)9(3)16(15)7-10-6-11(14)4-5-12(10)13/h4-6,8-9H,7,14H2,1-3H3
InChIKeyNGGHELKNCFRBLN-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.22
Rot. Bonds4

About 4-chloro-3-(3-methylbutan-2-ylsulfinylmethyl)aniline

4-chloro-3-(3-methylbutan-2-ylsulfinylmethyl)aniline (PubChem CID 107753720) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 4-chloro-3-(3-methylbutan-2-ylsulfinylmethyl)aniline.

Molecular Properties

Compound Name4-chloro-3-(3-methylbutan-2-ylsulfinylmethyl)aniline
PubChem CID107753720
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name4-chloro-3-(3-methylbutan-2-ylsulfinylmethyl)aniline
SMILESCC(C)C(C)S(=O)Cc1cc(N)ccc1Cl
InChIInChI=1S/C12H18ClNOS/c1-8(2)9(3)16(15)7-10-6-11(14)4-5-12(10)13/h4-6,8-9H,7,14H2,1-3H3
InChIKeyNGGHELKNCFRBLN-UHFFFAOYSA-N
XLogP3.22
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(3-methylbutan-2-ylsulfinylmethyl)aniline
CID 107753733
4-(3-methylbutan-2-ylsulfinylmethyl)aniline
CID 107753664
4-chloro-3-[(3-methylphenyl)methylsulfinylmethyl]aniline
CID 55113075
7-(3-methylbutan-2-ylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 107753748
3-(1-amino-2-methylpropyl)-4-chloroaniline
CID 55272175
1-[(5-amino-2-chlorophenyl)methyl-methylamino]propan-2-ol
CID 62333630
3-(5-amino-2-chlorophenyl)-N-propan-2-ylpropanamide
CID 172652013
3-[(2,6-dichlorophenyl)sulfinylmethyl]-4-ethoxyaniline
CID 115477582
4-chloro-3-(pentan-2-yloxymethyl)aniline
CID 102980604
4-chloro-3-[(2,4,6-trimethylphenyl)methylsulfinyl]aniline
CID 81201855
4-chloro-2-(propan-2-ylsulfinylmethyl)aniline
CID 79583038
(2R)-2-amino-3-(5-amino-2-chlorophenyl)propanoic acid
CID 130690220

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-methylbutan-2-ylsulfinylmethyl)aniline?
The IUPAC name of 4-chloro-3-(3-methylbutan-2-ylsulfinylmethyl)aniline (CID 107753720) is 4-chloro-3-(3-methylbutan-2-ylsulfinylmethyl)aniline.
What is the SMILES notation for 4-chloro-3-(3-methylbutan-2-ylsulfinylmethyl)aniline?
The canonical SMILES for 4-chloro-3-(3-methylbutan-2-ylsulfinylmethyl)aniline is CC(C)C(C)S(=O)Cc1cc(N)ccc1Cl.
What is the InChIKey of 4-chloro-3-(3-methylbutan-2-ylsulfinylmethyl)aniline?
The InChIKey is NGGHELKNCFRBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-8(2)9(3)16(15)7-10-6-11(14)4-5-12(10)13/h4-6,8-9H,7,14H2,1-3H3.
What are the key properties of 4-chloro-3-(3-methylbutan-2-ylsulfinylmethyl)aniline?
4-chloro-3-(3-methylbutan-2-ylsulfinylmethyl)aniline has a molecular weight of 259.80 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-methylbutan-2-ylsulfinylmethyl)aniline is sourced from PubChem (CID 107753720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).