N,2,4-trimethyl-N-[[(2R)-oxiran-2-yl]methyl]aniline

C12H17NO — CID 130492719

IUPACN,2,4-trimethyl-N-[[(2R)-oxiran-2-yl]methyl]aniline
SMILESCc1ccc(N(C)C[C@@H]2CO2)c(C)c1
InChIInChI=1S/C12H17NO/c1-9-4-5-12(10(2)6-9)13(3)7-11-8-14-11/h4-6,11H,7-8H2,1-3H3/t11-/m1/s1
InChIKeyKRYCJTFQCUHJCF-LLVKDONJSA-N
MW191.27 g/mol
LogP2.14
Rot. Bonds3

About N,2,4-trimethyl-N-[[(2R)-oxiran-2-yl]methyl]aniline

N,2,4-trimethyl-N-[[(2R)-oxiran-2-yl]methyl]aniline (PubChem CID 130492719) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is N,2,4-trimethyl-N-[[(2R)-oxiran-2-yl]methyl]aniline.

Molecular Properties

Compound NameN,2,4-trimethyl-N-[[(2R)-oxiran-2-yl]methyl]aniline
PubChem CID130492719
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC NameN,2,4-trimethyl-N-[[(2R)-oxiran-2-yl]methyl]aniline
SMILESCc1ccc(N(C)C[C@@H]2CO2)c(C)c1
InChIInChI=1S/C12H17NO/c1-9-4-5-12(10(2)6-9)13(3)7-11-8-14-11/h4-6,11H,7-8H2,1-3H3/t11-/m1/s1
InChIKeyKRYCJTFQCUHJCF-LLVKDONJSA-N
XLogP2.14
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.14
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-ethyl-3-[(N,2,4-trimethylanilino)methyl]oxan-4-amine
CID 103059446
2-[(N,2,4-trimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221380
2,2-dimethyl-5-[(N,2,4-trimethylanilino)methyl]cyclopentan-1-ol
CID 79856196
N,2,4-trimethyl-N-[[2-(methylamino)cyclopentyl]methyl]aniline
CID 62609293
2,2-dimethyl-6-[(N,2,4-trimethylanilino)methyl]cyclohexan-1-ol
CID 79848900
[5-methyl-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]methanol
CID 114054435
2-[2-(2,4-dimethylphenyl)ethyl]oxirane
CID 83928048
N-[(2-amino-3,3-dimethylcyclohexyl)methyl]-N,2,4-trimethylaniline
CID 79849339
N-ethyl-2-[(N,2,4-trimethylanilino)methyl]cycloheptan-1-amine
CID 63494639
2-methyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
CID 18475217
N-methyl-N-[[(2R)-oxiran-2-yl]methyl]aniline
CID 38989172
N-[(3-aminocyclobutyl)methyl]-N,2,5-trimethylaniline
CID 115213895

Frequently Asked Questions

What is the IUPAC name of N,2,4-trimethyl-N-[[(2R)-oxiran-2-yl]methyl]aniline?
The IUPAC name of N,2,4-trimethyl-N-[[(2R)-oxiran-2-yl]methyl]aniline (CID 130492719) is N,2,4-trimethyl-N-[[(2R)-oxiran-2-yl]methyl]aniline.
What is the SMILES notation for N,2,4-trimethyl-N-[[(2R)-oxiran-2-yl]methyl]aniline?
The canonical SMILES for N,2,4-trimethyl-N-[[(2R)-oxiran-2-yl]methyl]aniline is Cc1ccc(N(C)C[C@@H]2CO2)c(C)c1.
What is the InChIKey of N,2,4-trimethyl-N-[[(2R)-oxiran-2-yl]methyl]aniline?
The InChIKey is KRYCJTFQCUHJCF-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-4-5-12(10(2)6-9)13(3)7-11-8-14-11/h4-6,11H,7-8H2,1-3H3/t11-/m1/s1.
What are the key properties of N,2,4-trimethyl-N-[[(2R)-oxiran-2-yl]methyl]aniline?
N,2,4-trimethyl-N-[[(2R)-oxiran-2-yl]methyl]aniline has a molecular weight of 191.27 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,4-trimethyl-N-[[(2R)-oxiran-2-yl]methyl]aniline is sourced from PubChem (CID 130492719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).