(2S)-1-N-benzyl-1-N-ethyl-3,3-dimethylbutane-1,2-diamine

C15H26N2 — CID 130522054

IUPAC(2S)-1-N-benzyl-1-N-ethyl-3,3-dimethylbutane-1,2-diamine
SMILESCCN(Cc1ccccc1)C[C@@H](N)C(C)(C)C
InChIInChI=1S/C15H26N2/c1-5-17(12-14(16)15(2,3)4)11-13-9-7-6-8-10-13/h6-10,14H,5,11-12,16H2,1-4H3/t14-/m1/s1
InChIKeyOPIUGFSNMDYYHS-CQSZACIVSA-N
MW234.39 g/mol
LogP2.88
Rot. Bonds5

About (2S)-1-N-benzyl-1-N-ethyl-3,3-dimethylbutane-1,2-diamine

(2S)-1-N-benzyl-1-N-ethyl-3,3-dimethylbutane-1,2-diamine (PubChem CID 130522054) has the molecular formula C15H26N2 and a molecular weight of 234.39 g/mol. Its IUPAC name is (2S)-1-N-benzyl-1-N-ethyl-3,3-dimethylbutane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-benzyl-1-N-ethyl-3,3-dimethylbutane-1,2-diamine
PubChem CID130522054
Molecular FormulaC15H26N2
Molecular Weight234.39 g/mol
Exact Mass234.21
IUPAC Name(2S)-1-N-benzyl-1-N-ethyl-3,3-dimethylbutane-1,2-diamine
SMILESCCN(Cc1ccccc1)C[C@@H](N)C(C)(C)C
InChIInChI=1S/C15H26N2/c1-5-17(12-14(16)15(2,3)4)11-13-9-7-6-8-10-13/h6-10,14H,5,11-12,16H2,1-4H3/t14-/m1/s1
InChIKeyOPIUGFSNMDYYHS-CQSZACIVSA-N
XLogP2.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-ethyl-3,3-dimethyl-1-N-(pyridin-4-ylmethyl)butane-1,2-diamine
CID 54948462
1-N,1-N-dibenzyl-4,4-dimethylpentane-1,3-diamine
CID 82171517
N'-benzyl-N'-ethyl-1-phenylethane-1,2-diamine
CID 43126115
1-N-benzyl-1-N-ethyl-2,2,3-trimethylbutane-1,3-diamine
CID 65266664
N'-benzyl-N'-ethyl-2-(trifluoromethyl)propane-1,3-diamine
CID 103366107
N'-benzyl-N'-ethyl-2-phenylpropane-1,3-diamine
CID 43532152
N-benzyl-N-ethylethanamine;ethene
CID 174895763
N-benzyl-N-ethylethanamine;methanethiol
CID 142975470
N-benzyl-N-[(4-tert-butylphenyl)methyl]ethanamine
CID 58802076
(2R)-3-[benzyl(ethyl)amino]-2-methylpropanenitrile
CID 39161374
4-[benzyl(ethyl)amino]butane-1,3-diol
CID 142177129
1-N-benzyl-1-N-ethyl-2-methylpentane-1,2-diamine
CID 60852613

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-benzyl-1-N-ethyl-3,3-dimethylbutane-1,2-diamine?
The IUPAC name of (2S)-1-N-benzyl-1-N-ethyl-3,3-dimethylbutane-1,2-diamine (CID 130522054) is (2S)-1-N-benzyl-1-N-ethyl-3,3-dimethylbutane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-benzyl-1-N-ethyl-3,3-dimethylbutane-1,2-diamine?
The canonical SMILES for (2S)-1-N-benzyl-1-N-ethyl-3,3-dimethylbutane-1,2-diamine is CCN(Cc1ccccc1)C[C@@H](N)C(C)(C)C.
What is the InChIKey of (2S)-1-N-benzyl-1-N-ethyl-3,3-dimethylbutane-1,2-diamine?
The InChIKey is OPIUGFSNMDYYHS-CQSZACIVSA-N. The full InChI is InChI=1S/C15H26N2/c1-5-17(12-14(16)15(2,3)4)11-13-9-7-6-8-10-13/h6-10,14H,5,11-12,16H2,1-4H3/t14-/m1/s1.
What are the key properties of (2S)-1-N-benzyl-1-N-ethyl-3,3-dimethylbutane-1,2-diamine?
(2S)-1-N-benzyl-1-N-ethyl-3,3-dimethylbutane-1,2-diamine has a molecular weight of 234.39 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-benzyl-1-N-ethyl-3,3-dimethylbutane-1,2-diamine is sourced from PubChem (CID 130522054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).