(1S)-1-(3-methylphenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine

C16H21NOS — CID 81364045

IUPAC(1S)-1-(3-methylphenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine
SMILESCSCc1ccc(CN[C@@H](C)c2cccc(C)c2)o1
InChIInChI=1S/C16H21NOS/c1-12-5-4-6-14(9-12)13(2)17-10-15-7-8-16(18-15)11-19-3/h4-9,13,17H,10-11H2,1-3H3/t13-/m0/s1
InChIKeyGXZZTWZYOOTMGN-ZDUSSCGKSA-N
MW275.42 g/mol
LogP4.30
Rot. Bonds6

About (1S)-1-(3-methylphenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine

(1S)-1-(3-methylphenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine (PubChem CID 81364045) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is (1S)-1-(3-methylphenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-methylphenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine
PubChem CID81364045
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name(1S)-1-(3-methylphenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine
SMILESCSCc1ccc(CN[C@@H](C)c2cccc(C)c2)o1
InChIInChI=1S/C16H21NOS/c1-12-5-4-6-14(9-12)13(2)17-10-15-7-8-16(18-15)11-19-3/h4-9,13,17H,10-11H2,1-3H3/t13-/m0/s1
InChIKeyGXZZTWZYOOTMGN-ZDUSSCGKSA-N
XLogP4.30
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]furan-2-yl]methanol
CID 81364609
1-(3-bromophenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine
CID 43779085
N-[(5-methylfuran-2-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 55081693
3-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43755673
1-(2-methoxy-5-methylphenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine
CID 43781433
N-methyl-5-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]furan-2-sulfonamide
CID 81369614
(1S)-1-(4-methoxyphenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine
CID 81370186
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 103855059
(1R)-1-(3-bromophenyl)-N-[(5-ethylfuran-2-yl)methyl]ethanamine
CID 81372648
6-[(1R)-1-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 51963768
[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]methanol
CID 79032632
(1R)-1-(3-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 81363211

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methylphenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine?
The IUPAC name of (1S)-1-(3-methylphenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine (CID 81364045) is (1S)-1-(3-methylphenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-methylphenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-methylphenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine is CSCc1ccc(CN[C@@H](C)c2cccc(C)c2)o1.
What is the InChIKey of (1S)-1-(3-methylphenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine?
The InChIKey is GXZZTWZYOOTMGN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NOS/c1-12-5-4-6-14(9-12)13(2)17-10-15-7-8-16(18-15)11-19-3/h4-9,13,17H,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of (1S)-1-(3-methylphenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine?
(1S)-1-(3-methylphenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine has a molecular weight of 275.42 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methylphenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine is sourced from PubChem (CID 81364045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).