(2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride

C18H31ClN2O2 — CID 119759025

IUPAC(2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride
SMILESCC(C)CCOc1ccccc1CNC(=O)[C@@H](N)C(C)(C)C.Cl
InChIInChI=1S/C18H30N2O2.ClH/c1-13(2)10-11-22-15-9-7-6-8-14(15)12-20-17(21)16(19)18(3,4)5;/h6-9,13,16H,10-12,19H2,1-5H3,(H,20,21);1H/t16-;/m1./s1
InChIKeyOLIBORAYCCZXPP-PKLMIRHRSA-N
MW342.91 g/mol
LogP3.52
Rot. Bonds7

About (2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride

(2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride (PubChem CID 119759025) has the molecular formula C18H31ClN2O2 and a molecular weight of 342.91 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride
PubChem CID119759025
Molecular FormulaC18H31ClN2O2
Molecular Weight342.91 g/mol
Exact Mass342.21
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride
SMILESCC(C)CCOc1ccccc1CNC(=O)[C@@H](N)C(C)(C)C.Cl
InChIInChI=1S/C18H30N2O2.ClH/c1-13(2)10-11-22-15-9-7-6-8-14(15)12-20-17(21)16(19)18(3,4)5;/h6-9,13,16H,10-12,19H2,1-5H3,(H,20,21);1H/t16-;/m1./s1
InChIKeyOLIBORAYCCZXPP-PKLMIRHRSA-N
XLogP3.52
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.91
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide
CID 119744415
(2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119309297
(2R)-2-amino-N-[[2-(difluoromethoxy)phenyl]methyl]-3,3-dimethylbutanamide
CID 103929683
(2S)-2-amino-N-[(2-cyclobutyloxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119796181
2-(4-aminophenyl)-N-[[2-(3-methylbutoxy)phenyl]methyl]acetamide
CID 119759010
(2S)-2-amino-3,3-dimethyl-N-[(2-methylphenyl)methyl]butanamide;hydrochloride
CID 119688348
4-(methylamino)-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride
CID 119759011
N-[[2-(3-methylbutoxy)phenyl]methyl]-2-phenylmethoxypropanamide
CID 60618262
(2S)-2-amino-3,3-dimethyl-N-[2-(2-methylphenoxy)ethyl]butanamide
CID 119742932
N-[[2-(3-methylbutoxy)phenyl]methyl]-2-propan-2-ylsulfonylbenzamide
CID 60622145
(2S)-2-amino-3,3-dimethyl-N-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]butanamide
CID 119852317
(2S)-2-amino-3,3-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]butanamide;dihydrochloride
CID 119845611

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride (CID 119759025) is (2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride is CC(C)CCOc1ccccc1CNC(=O)[C@@H](N)C(C)(C)C.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride?
The InChIKey is OLIBORAYCCZXPP-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H30N2O2.ClH/c1-13(2)10-11-22-15-9-7-6-8-14(15)12-20-17(21)16(19)18(3,4)5;/h6-9,13,16H,10-12,19H2,1-5H3,(H,20,21);1H/t16-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride has a molecular weight of 342.91 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride is sourced from PubChem (CID 119759025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).