N-methyl-1-(oxan-2-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine

C16H22N4O — CID 50958814

IUPACN-methyl-1-(oxan-2-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine
SMILESCN(Cc1ccc(-n2cncn2)cc1)CC1CCCCO1
InChIInChI=1S/C16H22N4O/c1-19(11-16-4-2-3-9-21-16)10-14-5-7-15(8-6-14)20-13-17-12-18-20/h5-8,12-13,16H,2-4,9-11H2,1H3
InChIKeyBNOQELBWHUKNLJ-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.27
Rot. Bonds5

About N-methyl-1-(oxan-2-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine

N-methyl-1-(oxan-2-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine (PubChem CID 50958814) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is N-methyl-1-(oxan-2-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-(oxan-2-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine
PubChem CID50958814
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC NameN-methyl-1-(oxan-2-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine
SMILESCN(Cc1ccc(-n2cncn2)cc1)CC1CCCCO1
InChIInChI=1S/C16H22N4O/c1-19(11-16-4-2-3-9-21-16)10-14-5-7-15(8-6-14)20-13-17-12-18-20/h5-8,12-13,16H,2-4,9-11H2,1H3
InChIKeyBNOQELBWHUKNLJ-UHFFFAOYSA-N
XLogP2.27
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-morpholin-4-ylbenzylidene)-1H-1,2,4-triazol-1-amine
CID 9555252
N-{(E)-[4-(morpholin-4-yl)phenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 6858656
1-Methyl-3-(3-propan-2-yloxypropyl)-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 51074664
1-(3-Propan-2-yloxypropyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 53517147
4-{3-[4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]propyl}morpholine
CID 56700466
1-(4-morpholin-4-ylphenyl)-N-(1,2,4-triazol-1-yl)methanimine
CID 3236534
1-(4-benzylmorpholin-2-yl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine
CID 42938260
(3S*,4S*)-4-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazol-1-yl)benzyl]piperidin-3-ol
CID 50979749
(2R*,6S*)-2,6-dimethyl-4-{2-[1-(2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}morpholine
CID 70766365
9-[1-(4-Methylphenyl)tetrazol-5-yl]-6-oxa-9-azaspiro[4.5]decane
CID 71968531
(2S)-4-phenyl-2-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]morpholine
CID 164629601
N-ethyl-N-[[(2R)-oxan-2-yl]methyl]-1-phenyltetrazol-5-amine
CID 164642738

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(oxan-2-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine?
The IUPAC name of N-methyl-1-(oxan-2-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine (CID 50958814) is N-methyl-1-(oxan-2-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine.
What is the SMILES notation for N-methyl-1-(oxan-2-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine?
The canonical SMILES for N-methyl-1-(oxan-2-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine is CN(Cc1ccc(-n2cncn2)cc1)CC1CCCCO1.
What is the InChIKey of N-methyl-1-(oxan-2-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine?
The InChIKey is BNOQELBWHUKNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-19(11-16-4-2-3-9-21-16)10-14-5-7-15(8-6-14)20-13-17-12-18-20/h5-8,12-13,16H,2-4,9-11H2,1H3.
What are the key properties of N-methyl-1-(oxan-2-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine?
N-methyl-1-(oxan-2-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine has a molecular weight of 286.38 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(oxan-2-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine is sourced from PubChem (CID 50958814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).