(2S)-2-amino-3,3-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]butanamide;dihydrochloride

C18H33Cl2N3O — CID 119845611

IUPAC(2S)-2-amino-3,3-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]butanamide;dihydrochloride
SMILESCC(C)N(C)Cc1ccccc1CNC(=O)[C@@H](N)C(C)(C)C.Cl.Cl
InChIInChI=1S/C18H31N3O.2ClH/c1-13(2)21(6)12-15-10-8-7-9-14(15)11-20-17(22)16(19)18(3,4)5;;/h7-10,13,16H,11-12,19H2,1-6H3,(H,20,22);2*1H/t16-;;/m1../s1
InChIKeyVVEYFTNTGGTBBD-GGMCWBHBSA-N
MW378.39 g/mol
LogP3.36
Rot. Bonds6

About (2S)-2-amino-3,3-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]butanamide;dihydrochloride

(2S)-2-amino-3,3-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]butanamide;dihydrochloride (PubChem CID 119845611) has the molecular formula C18H33Cl2N3O and a molecular weight of 378.39 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]butanamide;dihydrochloride
PubChem CID119845611
Molecular FormulaC18H33Cl2N3O
Molecular Weight378.39 g/mol
Exact Mass377.20
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]butanamide;dihydrochloride
SMILESCC(C)N(C)Cc1ccccc1CNC(=O)[C@@H](N)C(C)(C)C.Cl.Cl
InChIInChI=1S/C18H31N3O.2ClH/c1-13(2)21(6)12-15-10-8-7-9-14(15)11-20-17(22)16(19)18(3,4)5;;/h7-10,13,16H,11-12,19H2,1-6H3,(H,20,22);2*1H/t16-;;/m1../s1
InChIKeyVVEYFTNTGGTBBD-GGMCWBHBSA-N
XLogP3.36
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3,3-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]butanamide;dihydrochloride with MolForge

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Related Compounds

(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 119836094
4-amino-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pentanamide;dihydrochloride
CID 120564545
(2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride
CID 119808562
2-amino-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]benzamide;dihydrochloride
CID 119946480
(2S)-2-amino-3,3-dimethyl-N-[(2-methylphenyl)methyl]butanamide;hydrochloride
CID 119688348
(2R)-2-amino-N-[[2-(ethoxymethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 103928994
(2S)-2-amino-3,3-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 119836532
(2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride
CID 119759025
(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide
CID 61259162
2-(4-bromophenyl)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]acetamide
CID 46470222
(2S)-2-amino-3,3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]butanamide
CID 119734224
N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide
CID 87003932

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]butanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]butanamide;dihydrochloride (CID 119845611) is (2S)-2-amino-3,3-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]butanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]butanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]butanamide;dihydrochloride is CC(C)N(C)Cc1ccccc1CNC(=O)[C@@H](N)C(C)(C)C.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]butanamide;dihydrochloride?
The InChIKey is VVEYFTNTGGTBBD-GGMCWBHBSA-N. The full InChI is InChI=1S/C18H31N3O.2ClH/c1-13(2)21(6)12-15-10-8-7-9-14(15)11-20-17(22)16(19)18(3,4)5;;/h7-10,13,16H,11-12,19H2,1-6H3,(H,20,22);2*1H/t16-;;/m1../s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]butanamide;dihydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]butanamide;dihydrochloride has a molecular weight of 378.39 g/mol, XLogP of 3.36, 6 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-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]butanamide;dihydrochloride is sourced from PubChem (CID 119845611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).