N-[(3,4-dimethylphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine

C18H25N3O — CID 154761600

IUPACN-[(3,4-dimethylphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine
SMILESCc1ccc(CNC[C@@H]2CCCO[C@H]2c2cn[nH]c2)cc1C
InChIInChI=1S/C18H25N3O/c1-13-5-6-15(8-14(13)2)9-19-10-16-4-3-7-22-18(16)17-11-20-21-12-17/h5-6,8,11-12,16,18-19H,3-4,7,9-10H2,1-2H3,(H,20,21)/t16-,18+/m0/s1
InChIKeyYSPBZVGJXJHKCF-FUHWJXTLSA-N
MW299.42 g/mol
LogP3.28
Rot. Bonds5

About N-[(3,4-dimethylphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine

N-[(3,4-dimethylphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine (PubChem CID 154761600) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine
PubChem CID154761600
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine
SMILESCc1ccc(CNC[C@@H]2CCCO[C@H]2c2cn[nH]c2)cc1C
InChIInChI=1S/C18H25N3O/c1-13-5-6-15(8-14(13)2)9-19-10-16-4-3-7-22-18(16)17-11-20-21-12-17/h5-6,8,11-12,16,18-19H,3-4,7,9-10H2,1-2H3,(H,20,21)/t16-,18+/m0/s1
InChIKeyYSPBZVGJXJHKCF-FUHWJXTLSA-N
XLogP3.28
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine
CID 154761599
N-(1H-indazol-6-ylmethyl)-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
CID 167926332
3-methoxy-4-methyl-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methyl]benzamide
CID 154794885
N-[(4-chloro-2-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
CID 154761589
N-[(2-fluoro-3-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
CID 167790675
N-[(3,4-dimethylphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 55014332
N-[(2-methyl-3-pyridinyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
CID 154761583
8-methyl-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methyl]indolizine-2-carboxamide
CID 138024151
N-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine
CID 167980698
N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
CID 154761595
N-[(3,4-dimethylphenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 55194085
3-bromo-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methyl]pyridin-2-amine
CID 154761480

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine (CID 154761600) is N-[(3,4-dimethylphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine is Cc1ccc(CNC[C@@H]2CCCO[C@H]2c2cn[nH]c2)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine?
The InChIKey is YSPBZVGJXJHKCF-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H25N3O/c1-13-5-6-15(8-14(13)2)9-19-10-16-4-3-7-22-18(16)17-11-20-21-12-17/h5-6,8,11-12,16,18-19H,3-4,7,9-10H2,1-2H3,(H,20,21)/t16-,18+/m0/s1.
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine?
N-[(3,4-dimethylphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine has a molecular weight of 299.42 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine is sourced from PubChem (CID 154761600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).