N-[3-chloro-2-(propylaminomethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine

C15H23ClN2O2S — CID 43648945

IUPACN-[3-chloro-2-(propylaminomethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCCCNCc1c(Cl)cccc1N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H23ClN2O2S/c1-3-8-17-10-13-14(16)5-4-6-15(13)18(2)12-7-9-21(19,20)11-12/h4-6,12,17H,3,7-11H2,1-2H3
InChIKeyAULRXSHERNCPLF-UHFFFAOYSA-N
MW330.88 g/mol
LogP2.46
Rot. Bonds6

About N-[3-chloro-2-(propylaminomethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine

N-[3-chloro-2-(propylaminomethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 43648945) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is N-[3-chloro-2-(propylaminomethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[3-chloro-2-(propylaminomethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID43648945
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC NameN-[3-chloro-2-(propylaminomethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCCCNCc1c(Cl)cccc1N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H23ClN2O2S/c1-3-8-17-10-13-14(16)5-4-6-15(13)18(2)12-7-9-21(19,20)11-12/h4-6,12,17H,3,7-11H2,1-2H3
InChIKeyAULRXSHERNCPLF-UHFFFAOYSA-N
XLogP2.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-cyclohexyl-N-ethyl-2-(propylaminomethyl)aniline
CID 43280959
N-methyl-1,1-dioxo-N-[2-[1-(propylamino)ethyl]phenyl]thiolan-3-amine
CID 43648827
6-N-(1,1-dioxothiolan-3-yl)-6-N-methyl-2-N-propylpyridine-2,6-diamine
CID 80789903
N-[(2,6-dichlorophenyl)methyl]propan-1-amine;hydrochloride
CID 17290865
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106969463
N-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 81147444
N-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 114848599
2-[(tert-butylamino)methyl]-3-chloro-N-cyclopentyl-N-methylaniline
CID 63552442
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 55314742
N-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63783247
2-(aminomethyl)-3-chloro-N-methyl-N-(4-methylcyclohexyl)aniline
CID 61437395
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-[(propan-2-ylamino)methyl]pyridin-2-amine
CID 62282100

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(propylaminomethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[3-chloro-2-(propylaminomethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 43648945) is N-[3-chloro-2-(propylaminomethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[3-chloro-2-(propylaminomethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[3-chloro-2-(propylaminomethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine is CCCNCc1c(Cl)cccc1N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[3-chloro-2-(propylaminomethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is AULRXSHERNCPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-3-8-17-10-13-14(16)5-4-6-15(13)18(2)12-7-9-21(19,20)11-12/h4-6,12,17H,3,7-11H2,1-2H3.
What are the key properties of N-[3-chloro-2-(propylaminomethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[3-chloro-2-(propylaminomethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 330.88 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(propylaminomethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43648945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).