2-tert-butyl-5-(cyclopropylmethoxy)-N-methyl-N-methylsulfanylaniline

C16H25NOS — CID 170278228

IUPAC2-tert-butyl-5-(cyclopropylmethoxy)-N-methyl-N-methylsulfanylaniline
SMILESCSN(C)c1cc(OCC2CC2)ccc1C(C)(C)C
InChIInChI=1S/C16H25NOS/c1-16(2,3)14-9-8-13(18-11-12-6-7-12)10-15(14)17(4)19-5/h8-10,12H,6-7,11H2,1-5H3
InChIKeyYDXQSCIGNYAANK-UHFFFAOYSA-N
MW279.45 g/mol
LogP4.49
Rot. Bonds5

About 2-tert-butyl-5-(cyclopropylmethoxy)-N-methyl-N-methylsulfanylaniline

2-tert-butyl-5-(cyclopropylmethoxy)-N-methyl-N-methylsulfanylaniline (PubChem CID 170278228) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-tert-butyl-5-(cyclopropylmethoxy)-N-methyl-N-methylsulfanylaniline.

Molecular Properties

Compound Name2-tert-butyl-5-(cyclopropylmethoxy)-N-methyl-N-methylsulfanylaniline
PubChem CID170278228
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name2-tert-butyl-5-(cyclopropylmethoxy)-N-methyl-N-methylsulfanylaniline
SMILESCSN(C)c1cc(OCC2CC2)ccc1C(C)(C)C
InChIInChI=1S/C16H25NOS/c1-16(2,3)14-9-8-13(18-11-12-6-7-12)10-15(14)17(4)19-5/h8-10,12H,6-7,11H2,1-5H3
InChIKeyYDXQSCIGNYAANK-UHFFFAOYSA-N
XLogP4.49
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(cyclopropylmethoxy)-2-propan-2-ylphenyl]-N-methylmethanesulfonamide
CID 167101171
6-[(4-propylcyclohexyl)methoxy]naphthalene-2-carbonitrile
CID 23465055
1-[4-(cyclopropylmethoxy)phenyl]-2-methylpropan-2-amine
CID 117313353
1-[(4-butylcyclohexyl)methoxy]-4-fluorobenzene
CID 173416825
1-[(4-ethylcyclohexyl)methoxy]-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 67933653
2-[3-(cyclopropylmethoxy)phenyl]propan-2-ol
CID 84674408
2-[2-bromo-4-(cyclopropylmethoxy)phenyl]-2-methoxypropanamide
CID 123971428
N-[5-(cyclopropylmethoxy)-2-nitrophenyl]-N-methylmethanesulfonamide
CID 163387481
N-[4-(cyclopropylmethoxy)phenyl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 144986914
potassium [4-(cyclopropylmethoxy)-2-methylphenyl]-trifluoroboranuide
CID 83140603
4-(cyclopropylmethoxy)-1-fluoro-2-propylbenzene;propane
CID 142580919
1-(bromomethyl)-4-(cyclopropylmethoxy)-2-methylbenzene
CID 68763979

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(cyclopropylmethoxy)-N-methyl-N-methylsulfanylaniline?
The IUPAC name of 2-tert-butyl-5-(cyclopropylmethoxy)-N-methyl-N-methylsulfanylaniline (CID 170278228) is 2-tert-butyl-5-(cyclopropylmethoxy)-N-methyl-N-methylsulfanylaniline.
What is the SMILES notation for 2-tert-butyl-5-(cyclopropylmethoxy)-N-methyl-N-methylsulfanylaniline?
The canonical SMILES for 2-tert-butyl-5-(cyclopropylmethoxy)-N-methyl-N-methylsulfanylaniline is CSN(C)c1cc(OCC2CC2)ccc1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-5-(cyclopropylmethoxy)-N-methyl-N-methylsulfanylaniline?
The InChIKey is YDXQSCIGNYAANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-16(2,3)14-9-8-13(18-11-12-6-7-12)10-15(14)17(4)19-5/h8-10,12H,6-7,11H2,1-5H3.
What are the key properties of 2-tert-butyl-5-(cyclopropylmethoxy)-N-methyl-N-methylsulfanylaniline?
2-tert-butyl-5-(cyclopropylmethoxy)-N-methyl-N-methylsulfanylaniline has a molecular weight of 279.45 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(cyclopropylmethoxy)-N-methyl-N-methylsulfanylaniline is sourced from PubChem (CID 170278228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).