N-benzyl-N-[2-(oxiran-2-yl)ethyl]butan-2-amine

C15H23NO — CID 131068282

IUPACN-benzyl-N-[2-(oxiran-2-yl)ethyl]butan-2-amine
SMILESCCC(C)N(CCC1CO1)Cc1ccccc1
InChIInChI=1S/C15H23NO/c1-3-13(2)16(10-9-15-12-17-15)11-14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3
InChIKeyJGSARXMJDUZKJQ-UHFFFAOYSA-N
MW233.36 g/mol
LogP3.08
Rot. Bonds7

About N-benzyl-N-[2-(oxiran-2-yl)ethyl]butan-2-amine

N-benzyl-N-[2-(oxiran-2-yl)ethyl]butan-2-amine (PubChem CID 131068282) has the molecular formula C15H23NO and a molecular weight of 233.36 g/mol. Its IUPAC name is N-benzyl-N-[2-(oxiran-2-yl)ethyl]butan-2-amine.

Molecular Properties

Compound NameN-benzyl-N-[2-(oxiran-2-yl)ethyl]butan-2-amine
PubChem CID131068282
Molecular FormulaC15H23NO
Molecular Weight233.36 g/mol
Exact Mass233.18
IUPAC NameN-benzyl-N-[2-(oxiran-2-yl)ethyl]butan-2-amine
SMILESCCC(C)N(CCC1CO1)Cc1ccccc1
InChIInChI=1S/C15H23NO/c1-3-13(2)16(10-9-15-12-17-15)11-14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3
InChIKeyJGSARXMJDUZKJQ-UHFFFAOYSA-N
XLogP3.08
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-methyl-2-[(2R)-oxiran-2-yl]ethanamine;N-benzyl-N-methyl-2-[(2S)-oxiran-2-yl]ethanamine
CID 161280376
(1S)-N,N-dibenzyl-1-[(2R)-oxiran-2-yl]ethanamine
CID 11173187
ethane;2-(2-phenylethyl)oxirane;propane
CID 90817072
N,N-dibenzyl-1-fluoropropan-2-amine
CID 70794652
2-[benzyl-[3-(oxiran-2-yl)propyl]amino]ethanol
CID 130595374
N-benzyl-N-methylbutan-2-amine
CID 15496809
N-benzyl-N-(2-piperidin-4-ylethyl)propan-2-amine
CID 54911022
3-[benzyl(propyl)amino]butan-2-ol
CID 131042967
2-(3-phenylmethoxybutyl)oxirane
CID 87093258
5-[[benzyl(butan-2-yl)amino]methyl]-1,3-thiazol-2-amine
CID 120897590
(2S)-2-[benzyl(oxiran-2-ylmethyl)amino]-3-phenylpropanoic acid
CID 164544715
N-benzyl-N-[2-(1-methylpiperidin-2-yl)ethyl]-4-phenylbutan-2-amine
CID 24988040

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(oxiran-2-yl)ethyl]butan-2-amine?
The IUPAC name of N-benzyl-N-[2-(oxiran-2-yl)ethyl]butan-2-amine (CID 131068282) is N-benzyl-N-[2-(oxiran-2-yl)ethyl]butan-2-amine.
What is the SMILES notation for N-benzyl-N-[2-(oxiran-2-yl)ethyl]butan-2-amine?
The canonical SMILES for N-benzyl-N-[2-(oxiran-2-yl)ethyl]butan-2-amine is CCC(C)N(CCC1CO1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[2-(oxiran-2-yl)ethyl]butan-2-amine?
The InChIKey is JGSARXMJDUZKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-3-13(2)16(10-9-15-12-17-15)11-14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3.
What are the key properties of N-benzyl-N-[2-(oxiran-2-yl)ethyl]butan-2-amine?
N-benzyl-N-[2-(oxiran-2-yl)ethyl]butan-2-amine has a molecular weight of 233.36 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(oxiran-2-yl)ethyl]butan-2-amine is sourced from PubChem (CID 131068282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).