N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanamine

C20H29N3O2 — CID 126823763

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanamine
SMILESCn1cc(CNCc2cccc(C3(C)OCCO3)c2)c(C(C)(C)C)n1
InChIInChI=1S/C20H29N3O2/c1-19(2,3)18-16(14-23(5)22-18)13-21-12-15-7-6-8-17(11-15)20(4)24-9-10-25-20/h6-8,11,14,21H,9-10,12-13H2,1-5H3
InChIKeyNSWSDHMMWDJALS-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.23
Rot. Bonds5

About N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanamine

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanamine (PubChem CID 126823763) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanamine
PubChem CID126823763
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanamine
SMILESCn1cc(CNCc2cccc(C3(C)OCCO3)c2)c(C(C)(C)C)n1
InChIInChI=1S/C20H29N3O2/c1-19(2,3)18-16(14-23(5)22-18)13-21-12-15-7-6-8-17(11-15)20(4)24-9-10-25-20/h6-8,11,14,21H,9-10,12-13H2,1-5H3
InChIKeyNSWSDHMMWDJALS-UHFFFAOYSA-N
XLogP3.23
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(cyclopentyloxymethyl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine
CID 84587706
(5S)-1-(4-fluorophenyl)-5-methyl-5-[(2R,4R)-4-methyl-4-phenyl-2-propyl-1,3-dioxolan-2-yl]-4H-indazole
CID 117754834
[5-[[(3-Tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]-2-fluorophenyl]methanol
CID 109937211
N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanamine
CID 120916561
N-[(1-cyclobutylpyrazol-4-yl)methyl]-1-[5-(dimethoxymethyl)-2-fluorophenyl]methanamine
CID 138050049
1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]methanamine
CID 138056617
(4R,4'aS,5R)-1'-benzyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713683
1-[3-(2-Methyl-[1,3]dioxolan-2-yl)-benzyl]-1H-pyrazol-4-ylamine
CID 66928824
[3-[(4-propan-2-ylpyrazol-1-yl)methyl]phenyl]methyl N-methylcarbamate
CID 90058846
1-(4-(2-(methoxymethyl)-1,3-dioxolan-2-yl)phenyl)-1H-pyrazole
CID 117949356
N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethyl-5-[1-[2-[2-(methylamino)ethoxy]ethyl]pyrazol-3-yl]hexan-2-amine
CID 134339716
5-[1-[2-[2-(tert-butylamino)ethoxy]ethyl]pyrazol-3-yl]-N-[3-[[3-(2,2-dimethylpropyl)phenyl]methoxy]propyl]-2,5-dimethylhexan-2-amine
CID 134582243

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanamine?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanamine (CID 126823763) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanamine.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanamine?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanamine is Cn1cc(CNCc2cccc(C3(C)OCCO3)c2)c(C(C)(C)C)n1.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanamine?
The InChIKey is NSWSDHMMWDJALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-19(2,3)18-16(14-23(5)22-18)13-21-12-15-7-6-8-17(11-15)20(4)24-9-10-25-20/h6-8,11,14,21H,9-10,12-13H2,1-5H3.
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanamine?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanamine has a molecular weight of 343.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanamine is sourced from PubChem (CID 126823763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).