N-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylsulfinylbutan-1-amine

C14H22ClNOS — CID 75482653

IUPACN-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylsulfinylbutan-1-amine
SMILESCc1cc(Cl)cc(C)c1CNCCC(C)S(C)=O
InChIInChI=1S/C14H22ClNOS/c1-10-7-13(15)8-11(2)14(10)9-16-6-5-12(3)18(4)17/h7-8,12,16H,5-6,9H2,1-4H3
InChIKeyDDTLBJOMCAUTPK-UHFFFAOYSA-N
MW287.86 g/mol
LogP3.20
Rot. Bonds6

About N-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylsulfinylbutan-1-amine

N-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylsulfinylbutan-1-amine (PubChem CID 75482653) has the molecular formula C14H22ClNOS and a molecular weight of 287.86 g/mol. Its IUPAC name is N-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylsulfinylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylsulfinylbutan-1-amine
PubChem CID75482653
Molecular FormulaC14H22ClNOS
Molecular Weight287.86 g/mol
Exact Mass287.11
IUPAC NameN-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylsulfinylbutan-1-amine
SMILESCc1cc(Cl)cc(C)c1CNCCC(C)S(C)=O
InChIInChI=1S/C14H22ClNOS/c1-10-7-13(15)8-11(2)14(10)9-16-6-5-12(3)18(4)17/h7-8,12,16H,5-6,9H2,1-4H3
InChIKeyDDTLBJOMCAUTPK-UHFFFAOYSA-N
XLogP3.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 53.20
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

N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 113490461
5-[(3-methylsulfinylbutylamino)methyl]thiophene-3-carbonitrile
CID 115711758
N-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711826
N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711694
2-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 115632669
3-methylsulfinyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine
CID 115711563
3-[2-[(4-chloro-2,6-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 75450544
N,N-dimethyl-4-[(3-methylsulfinylbutylamino)methyl]aniline
CID 115711614
(3R)-N-[(2-bromo-5-fluorophenyl)methyl]-3-[(S)-methylsulfinyl]butan-1-amine
CID 97102273
5-chloro-N-(3-methylsulfinylbutyl)pyrimidin-2-amine
CID 115715718
methyl 2-methyl-5-[(3-methylsulfinylbutylamino)methyl]furan-3-carboxylate
CID 115924392
3-methylsulfinyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 115711616

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylsulfinylbutan-1-amine?
The IUPAC name of N-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylsulfinylbutan-1-amine (CID 75482653) is N-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylsulfinylbutan-1-amine.
What is the SMILES notation for N-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylsulfinylbutan-1-amine?
The canonical SMILES for N-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylsulfinylbutan-1-amine is Cc1cc(Cl)cc(C)c1CNCCC(C)S(C)=O.
What is the InChIKey of N-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylsulfinylbutan-1-amine?
The InChIKey is DDTLBJOMCAUTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNOS/c1-10-7-13(15)8-11(2)14(10)9-16-6-5-12(3)18(4)17/h7-8,12,16H,5-6,9H2,1-4H3.
What are the key properties of N-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylsulfinylbutan-1-amine?
N-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylsulfinylbutan-1-amine has a molecular weight of 287.86 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylsulfinylbutan-1-amine is sourced from PubChem (CID 75482653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).