(2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride

C15H27Cl2N3O — CID 119842529

IUPAC(2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride
SMILESCC(C)[C@H](N)C(=O)NCc1cccc(CN(C)C)c1.Cl.Cl
InChIInChI=1S/C15H25N3O.2ClH/c1-11(2)14(16)15(19)17-9-12-6-5-7-13(8-12)10-18(3)4;;/h5-8,11,14H,9-10,16H2,1-4H3,(H,17,19);2*1H/t14-;;/m0../s1
InChIKeyZPYHRVBHDBAZRI-UTLKBRERSA-N
MW336.31 g/mol
LogP2.19
Rot. Bonds6

About (2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride

(2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride (PubChem CID 119842529) has the molecular formula C15H27Cl2N3O and a molecular weight of 336.31 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride
PubChem CID119842529
Molecular FormulaC15H27Cl2N3O
Molecular Weight336.31 g/mol
Exact Mass335.15
IUPAC Name(2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride
SMILESCC(C)[C@H](N)C(=O)NCc1cccc(CN(C)C)c1.Cl.Cl
InChIInChI=1S/C15H25N3O.2ClH/c1-11(2)14(16)15(19)17-9-12-6-5-7-13(8-12)10-18(3)4;;/h5-8,11,14H,9-10,16H2,1-4H3,(H,17,19);2*1H/t14-;;/m0../s1
InChIKeyZPYHRVBHDBAZRI-UTLKBRERSA-N
XLogP2.19
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride
CID 119853134
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
(2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-methylsulfanylbutanamide
CID 119842498
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 79013389
1-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119842475
(2S)-2-amino-3-methyl-N-[(3-nitrophenyl)methyl]butanamide
CID 55084111
2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide
CID 61250496
2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870
2-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide;dihydrochloride
CID 119835831
3-(2-aminophenyl)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]propanamide
CID 120612277
(2S)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylbutanamide
CID 95145860

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride (CID 119842529) is (2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride is CC(C)[C@H](N)C(=O)NCc1cccc(CN(C)C)c1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride?
The InChIKey is ZPYHRVBHDBAZRI-UTLKBRERSA-N. The full InChI is InChI=1S/C15H25N3O.2ClH/c1-11(2)14(16)15(19)17-9-12-6-5-7-13(8-12)10-18(3)4;;/h5-8,11,14H,9-10,16H2,1-4H3,(H,17,19);2*1H/t14-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride?
(2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride has a molecular weight of 336.31 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride is sourced from PubChem (CID 119842529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).