(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylbutan-1-amine

C14H23NO — CID 142658972

IUPAC(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylbutan-1-amine
SMILESCOc1cccc([C@@H](C)[C@H](C)CN(C)C)c1
InChIInChI=1S/C14H23NO/c1-11(10-15(3)4)12(2)13-7-6-8-14(9-13)16-5/h6-9,11-12H,10H2,1-5H3/t11-,12+/m1/s1
InChIKeyBAQUMICTHUCSLX-NEPJUHHUSA-N
MW221.34 g/mol
LogP3.00
Rot. Bonds5

About (2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylbutan-1-amine

(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylbutan-1-amine (PubChem CID 142658972) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is (2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylbutan-1-amine.

Molecular Properties

Compound Name(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylbutan-1-amine
PubChem CID142658972
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylbutan-1-amine
SMILESCOc1cccc([C@@H](C)[C@H](C)CN(C)C)c1
InChIInChI=1S/C14H23NO/c1-11(10-15(3)4)12(2)13-7-6-8-14(9-13)16-5/h6-9,11-12H,10H2,1-5H3/t11-,12+/m1/s1
InChIKeyBAQUMICTHUCSLX-NEPJUHHUSA-N
XLogP3.00
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine
CID 78358059
(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride
CID 69414661
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile
CID 82076986
2-N-[2-amino-2-(3-methoxyphenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103188425
2-amino-3-(3-methoxyphenyl)butan-1-ol
CID 83907824
(1R)-1-(3-methoxyphenyl)-2-methylbutan-1-ol
CID 102519814
2-(3-methoxyphenyl)-1-phenylpropan-1-amine
CID 57276567
1-(3-bromohexan-2-yl)-3-methoxybenzene
CID 83051986
1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylbutan-2-ol
CID 18322686
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
2-(3-methoxyphenyl)propane-1-thiol
CID 20523012

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylbutan-1-amine?
The IUPAC name of (2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylbutan-1-amine (CID 142658972) is (2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylbutan-1-amine.
What is the SMILES notation for (2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylbutan-1-amine?
The canonical SMILES for (2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylbutan-1-amine is COc1cccc([C@@H](C)[C@H](C)CN(C)C)c1.
What is the InChIKey of (2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylbutan-1-amine?
The InChIKey is BAQUMICTHUCSLX-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H23NO/c1-11(10-15(3)4)12(2)13-7-6-8-14(9-13)16-5/h6-9,11-12H,10H2,1-5H3/t11-,12+/m1/s1.
What are the key properties of (2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylbutan-1-amine?
(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylbutan-1-amine has a molecular weight of 221.34 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylbutan-1-amine is sourced from PubChem (CID 142658972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).