N,N-dimethyl-4-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]aniline

C16H26N2S — CID 80725736

IUPACN,N-dimethyl-4-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]aniline
SMILESCC(NCC1(C)CCCS1)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H26N2S/c1-13(17-12-16(2)10-5-11-19-16)14-6-8-15(9-7-14)18(3)4/h6-9,13,17H,5,10-12H2,1-4H3
InChIKeyRPQZUHPGOVIEOR-UHFFFAOYSA-N
MW278.47 g/mol
LogP3.69
Rot. Bonds5

About N,N-dimethyl-4-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]aniline

N,N-dimethyl-4-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]aniline (PubChem CID 80725736) has the molecular formula C16H26N2S and a molecular weight of 278.47 g/mol. Its IUPAC name is N,N-dimethyl-4-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]aniline
PubChem CID80725736
Molecular FormulaC16H26N2S
Molecular Weight278.47 g/mol
Exact Mass278.18
IUPAC NameN,N-dimethyl-4-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]aniline
SMILESCC(NCC1(C)CCCS1)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H26N2S/c1-13(17-12-16(2)10-5-11-19-16)14-6-8-15(9-7-14)18(3)4/h6-9,13,17H,5,10-12H2,1-4H3
InChIKeyRPQZUHPGOVIEOR-UHFFFAOYSA-N
XLogP3.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine
CID 80527826
N-[(2-methylthiolan-2-yl)methyl]-1-(4-propylphenyl)ethanamine
CID 80726715
N-methyl-4-[(1R)-1-[[(2R)-2-methylthiolan-2-yl]methylamino]ethyl]benzenesulfonamide
CID 97323690
N-methyl-4-[(1R)-1-[[(2S)-2-methylthiolan-2-yl]methylamino]ethyl]benzenesulfonamide
CID 97323688
1-(furan-3-yl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
CID 80725439
2-methoxy-4-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]phenol
CID 80726953
4-[1-[(1-cyclopropylcyclopropyl)methylamino]ethyl]-N,N-dimethylaniline
CID 103904163
1-(2-bromophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
CID 80527896
N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 80726555
N,N-dimethyl-4-[1-(thian-4-ylmethylamino)ethyl]aniline
CID 115719880
N-[(2-methylthiolan-2-yl)methyl]-1-phenylpropan-1-amine
CID 80527869
1-(2-chloro-4-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
CID 80723574

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]aniline?
The IUPAC name of N,N-dimethyl-4-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]aniline (CID 80725736) is N,N-dimethyl-4-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]aniline is CC(NCC1(C)CCCS1)c1ccc(N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]aniline?
The InChIKey is RPQZUHPGOVIEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-13(17-12-16(2)10-5-11-19-16)14-6-8-15(9-7-14)18(3)4/h6-9,13,17H,5,10-12H2,1-4H3.
What are the key properties of N,N-dimethyl-4-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]aniline?
N,N-dimethyl-4-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]aniline has a molecular weight of 278.47 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]aniline is sourced from PubChem (CID 80725736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).