N-[[3-(tert-butylsulfanylmethyl)-4-methoxyphenyl]methyl]cyclopropanamine

C16H25NOS — CID 64614472

IUPACN-[[3-(tert-butylsulfanylmethyl)-4-methoxyphenyl]methyl]cyclopropanamine
SMILESCOc1ccc(CNC2CC2)cc1CSC(C)(C)C
InChIInChI=1S/C16H25NOS/c1-16(2,3)19-11-13-9-12(5-8-15(13)18-4)10-17-14-6-7-14/h5,8-9,14,17H,6-7,10-11H2,1-4H3
InChIKeyVODDBOJRCVNIIX-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.98
Rot. Bonds6

About N-[[3-(tert-butylsulfanylmethyl)-4-methoxyphenyl]methyl]cyclopropanamine

N-[[3-(tert-butylsulfanylmethyl)-4-methoxyphenyl]methyl]cyclopropanamine (PubChem CID 64614472) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is N-[[3-(tert-butylsulfanylmethyl)-4-methoxyphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(tert-butylsulfanylmethyl)-4-methoxyphenyl]methyl]cyclopropanamine
PubChem CID64614472
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC NameN-[[3-(tert-butylsulfanylmethyl)-4-methoxyphenyl]methyl]cyclopropanamine
SMILESCOc1ccc(CNC2CC2)cc1CSC(C)(C)C
InChIInChI=1S/C16H25NOS/c1-16(2,3)19-11-13-9-12(5-8-15(13)18-4)10-17-14-6-7-14/h5,8-9,14,17H,6-7,10-11H2,1-4H3
InChIKeyVODDBOJRCVNIIX-UHFFFAOYSA-N
XLogP3.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 63982071
N-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine
CID 64627134
N-[[4-methoxy-3-[[methyl(pentan-3-yl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 62017227
N-[(3-methoxy-4-methylsulfanylphenyl)methyl]cyclopropanamine
CID 115597475
1-[4-[(cyclopropylamino)methyl]-2-methoxyphenoxy]-2-methylpropan-2-ol
CID 60881124
N-[[3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-methoxyphenyl]methyl]cyclopropanamine
CID 62019463
N-[[4-methoxy-3-[[methyl(pentyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 62017224
N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]cyclopropanamine
CID 43560119
4-[(4-methoxy-3-methylphenyl)methylamino]cyclohexan-1-ol
CID 43233134
N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-methoxyphenyl]methyl]cyclopropanamine
CID 62017814
3-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]-1,3-oxazolidin-2-one
CID 62018003
N-[[3-methoxy-4-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine
CID 104646908

Frequently Asked Questions

What is the IUPAC name of N-[[3-(tert-butylsulfanylmethyl)-4-methoxyphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(tert-butylsulfanylmethyl)-4-methoxyphenyl]methyl]cyclopropanamine (CID 64614472) is N-[[3-(tert-butylsulfanylmethyl)-4-methoxyphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(tert-butylsulfanylmethyl)-4-methoxyphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(tert-butylsulfanylmethyl)-4-methoxyphenyl]methyl]cyclopropanamine is COc1ccc(CNC2CC2)cc1CSC(C)(C)C.
What is the InChIKey of N-[[3-(tert-butylsulfanylmethyl)-4-methoxyphenyl]methyl]cyclopropanamine?
The InChIKey is VODDBOJRCVNIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-16(2,3)19-11-13-9-12(5-8-15(13)18-4)10-17-14-6-7-14/h5,8-9,14,17H,6-7,10-11H2,1-4H3.
What are the key properties of N-[[3-(tert-butylsulfanylmethyl)-4-methoxyphenyl]methyl]cyclopropanamine?
N-[[3-(tert-butylsulfanylmethyl)-4-methoxyphenyl]methyl]cyclopropanamine has a molecular weight of 279.45 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(tert-butylsulfanylmethyl)-4-methoxyphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 64614472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).