N-[(5-amino-2-chlorophenyl)methyl]-N-methylthiolan-3-amine

C12H17ClN2S — CID 43296266

IUPACN-[(5-amino-2-chlorophenyl)methyl]-N-methylthiolan-3-amine
SMILESCN(Cc1cc(N)ccc1Cl)C1CCSC1
InChIInChI=1S/C12H17ClN2S/c1-15(11-4-5-16-8-11)7-9-6-10(14)2-3-12(9)13/h2-3,6,11H,4-5,7-8,14H2,1H3
InChIKeyFNBFZBPCVKRSQQ-UHFFFAOYSA-N
MW256.80 g/mol
LogP2.86
Rot. Bonds3

About N-[(5-amino-2-chlorophenyl)methyl]-N-methylthiolan-3-amine

N-[(5-amino-2-chlorophenyl)methyl]-N-methylthiolan-3-amine (PubChem CID 43296266) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is N-[(5-amino-2-chlorophenyl)methyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[(5-amino-2-chlorophenyl)methyl]-N-methylthiolan-3-amine
PubChem CID43296266
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC NameN-[(5-amino-2-chlorophenyl)methyl]-N-methylthiolan-3-amine
SMILESCN(Cc1cc(N)ccc1Cl)C1CCSC1
InChIInChI=1S/C12H17ClN2S/c1-15(11-4-5-16-8-11)7-9-6-10(14)2-3-12(9)13/h2-3,6,11H,4-5,7-8,14H2,1H3
InChIKeyFNBFZBPCVKRSQQ-UHFFFAOYSA-N
XLogP2.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[[cyclopropyl(methyl)amino]methyl]aniline
CID 43264518
4-N-methyl-4-N-[(3R)-thiolan-3-yl]benzene-1,4-diamine
CID 93278897
N-[[4-(aminomethyl)phenyl]methyl]-N-methylthiolan-3-amine
CID 43296812
4-chloro-3-[[cyclopentyl(ethyl)amino]methyl]aniline
CID 43540735
N-[2-(3-aminophenyl)ethyl]-N-methylthiolan-3-amine
CID 65350362
4-methoxy-3-[[methyl(thiolan-3-yl)amino]methyl]benzaldehyde
CID 62052358
N-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]thiolan-3-amine
CID 62421861
N-[(5-chloropyrazin-2-yl)methyl]-N-methylthiolan-3-amine
CID 103054068
2-[[methyl(thiolan-3-yl)amino]methyl]benzohydrazide
CID 55213439
3-amino-4-chloro-N-methyl-N-(thiolan-3-yl)benzamide
CID 43296251
N-[[2-(ethylaminomethyl)phenyl]methyl]-N-methylthiolan-3-amine
CID 55074886
4-chloro-3-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline
CID 78973855

Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-2-chlorophenyl)methyl]-N-methylthiolan-3-amine?
The IUPAC name of N-[(5-amino-2-chlorophenyl)methyl]-N-methylthiolan-3-amine (CID 43296266) is N-[(5-amino-2-chlorophenyl)methyl]-N-methylthiolan-3-amine.
What is the SMILES notation for N-[(5-amino-2-chlorophenyl)methyl]-N-methylthiolan-3-amine?
The canonical SMILES for N-[(5-amino-2-chlorophenyl)methyl]-N-methylthiolan-3-amine is CN(Cc1cc(N)ccc1Cl)C1CCSC1.
What is the InChIKey of N-[(5-amino-2-chlorophenyl)methyl]-N-methylthiolan-3-amine?
The InChIKey is FNBFZBPCVKRSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-15(11-4-5-16-8-11)7-9-6-10(14)2-3-12(9)13/h2-3,6,11H,4-5,7-8,14H2,1H3.
What are the key properties of N-[(5-amino-2-chlorophenyl)methyl]-N-methylthiolan-3-amine?
N-[(5-amino-2-chlorophenyl)methyl]-N-methylthiolan-3-amine has a molecular weight of 256.80 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-2-chlorophenyl)methyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 43296266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).