N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine

C16H24ClNO2S — CID 115484164

IUPACN-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(C)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24ClNO2S/c1-4-6-18-16(13-5-7-21(19,20)10-13)14-8-11(2)12(3)9-15(14)17/h8-9,13,16,18H,4-7,10H2,1-3H3
InChIKeyYIPMKFSWUHIOIK-UHFFFAOYSA-N
MW329.89 g/mol
LogP3.43
Rot. Bonds5

About N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine

N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine (PubChem CID 115484164) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
PubChem CID115484164
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC NameN-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(C)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24ClNO2S/c1-4-6-18-16(13-5-7-21(19,20)10-13)14-8-11(2)12(3)9-15(14)17/h8-9,13,16,18H,4-7,10H2,1-3H3
InChIKeyYIPMKFSWUHIOIK-UHFFFAOYSA-N
XLogP3.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.89
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-4,5-dimethylphenyl)-cyclopropylmethyl]propan-1-amine
CID 113319474
N-[(2-chloro-4,5-dimethylphenyl)-cycloheptylmethyl]propan-1-amine
CID 115484218
N-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102833570
N-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 115337023
N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine
CID 62390710
N-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 64903911
N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 64904123
N-[(2-chloro-4-fluoro-5-methylphenyl)-cyclopentylmethyl]propan-1-amine
CID 81045069
N-[(2-chloro-4,5-dimethylphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 115484202
N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine
CID 64905159
N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 107513726
N-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine
CID 113289806

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine (CID 115484164) is N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine is CCCNC(c1cc(C)c(C)cc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The InChIKey is YIPMKFSWUHIOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2S/c1-4-6-18-16(13-5-7-21(19,20)10-13)14-8-11(2)12(3)9-15(14)17/h8-9,13,16,18H,4-7,10H2,1-3H3.
What are the key properties of N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine has a molecular weight of 329.89 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 115484164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).