N-benzyl-2-deuterio-3-methylbutan-2-amine

C12H19N — CID 155272409

IUPACN-benzyl-2-deuterio-3-methylbutan-2-amine
SMILES[2H]C(C)(NCc1ccccc1)C(C)C
InChIInChI=1S/C12H19N/c1-10(2)11(3)13-9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3/i11D
InChIKeyVSTYIEJFRYCKGB-WORMITQPSA-N
MW178.30 g/mol
LogP2.82
Rot. Bonds4

About N-benzyl-2-deuterio-3-methylbutan-2-amine

N-benzyl-2-deuterio-3-methylbutan-2-amine (PubChem CID 155272409) has the molecular formula C12H19N and a molecular weight of 178.30 g/mol. Its IUPAC name is N-benzyl-2-deuterio-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-benzyl-2-deuterio-3-methylbutan-2-amine
PubChem CID155272409
Molecular FormulaC12H19N
Molecular Weight178.30 g/mol
Exact Mass178.16
IUPAC NameN-benzyl-2-deuterio-3-methylbutan-2-amine
SMILES[2H]C(C)(NCc1ccccc1)C(C)C
InChIInChI=1S/C12H19N/c1-10(2)11(3)13-9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3/i11D
InChIKeyVSTYIEJFRYCKGB-WORMITQPSA-N
XLogP2.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-benzyl-1-silylethanamine
CID 173405128
N-benzyl-1-isocyanoethanamine
CID 21050847
(1S)-N-benzyl-1-phenylethanamine;sulfane
CID 157387061
N-benzyl-1,1,1,2,3,3-hexadeuterio-3-phenylpropan-2-amine
CID 71751168
(2R,3R)-N-benzyl-3-methylpentan-2-amine
CID 28611865
N-benzyl-5-methylhexan-2-amine
CID 43177530
(2S,3S)-N-benzyl-3-methylpentan-2-amine
CID 28611874
(2R)-2-(benzylamino)propanenitrile
CID 28702462
(2R,3R)-N-benzyl-3-phenylbutan-2-amine
CID 101198951
(2S,3R)-N-benzyl-3-methylpentan-2-amine
CID 28611871
(2S)-2-(benzylamino)-3-methylbutanethioic S-acid
CID 102042242
N-benzyl-3,3-difluorobutan-2-amine
CID 130723597

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-deuterio-3-methylbutan-2-amine?
The IUPAC name of N-benzyl-2-deuterio-3-methylbutan-2-amine (CID 155272409) is N-benzyl-2-deuterio-3-methylbutan-2-amine.
What is the SMILES notation for N-benzyl-2-deuterio-3-methylbutan-2-amine?
The canonical SMILES for N-benzyl-2-deuterio-3-methylbutan-2-amine is [2H]C(C)(NCc1ccccc1)C(C)C.
What is the InChIKey of N-benzyl-2-deuterio-3-methylbutan-2-amine?
The InChIKey is VSTYIEJFRYCKGB-WORMITQPSA-N. The full InChI is InChI=1S/C12H19N/c1-10(2)11(3)13-9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3/i11D.
What are the key properties of N-benzyl-2-deuterio-3-methylbutan-2-amine?
N-benzyl-2-deuterio-3-methylbutan-2-amine has a molecular weight of 178.30 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-deuterio-3-methylbutan-2-amine is sourced from PubChem (CID 155272409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).