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

C15H27N3O2 — CID 107386750

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
SMILESCn1cc(CNCC2COC(C)(C)O2)c(C(C)(C)C)n1
InChIInChI=1S/C15H27N3O2/c1-14(2,3)13-11(9-18(6)17-13)7-16-8-12-10-19-15(4,5)20-12/h9,12,16H,7-8,10H2,1-6H3
InChIKeyCBZIPDSYTYREMR-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.96
Rot. Bonds4

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

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine (PubChem CID 107386750) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
PubChem CID107386750
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
SMILESCn1cc(CNCC2COC(C)(C)O2)c(C(C)(C)C)n1
InChIInChI=1S/C15H27N3O2/c1-14(2,3)13-11(9-18(6)17-13)7-16-8-12-10-19-15(4,5)20-12/h9,12,16H,7-8,10H2,1-6H3
InChIKeyCBZIPDSYTYREMR-UHFFFAOYSA-N
XLogP1.96
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine
CID 115883584
1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103887742
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-cyclopropylpropan-2-amine
CID 114110449
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine
CID 128970291
3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 83092687
N-[(2,4-difluorophenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
CID 107386170
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine
CID 83082202
2-[[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1-carboxylic acid
CID 83084004
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine
CID 83074898
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)methanamine
CID 83083511
3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]propan-1-ol
CID 83082881
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]methanamine
CID 107386248

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine (CID 107386750) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine is Cn1cc(CNCC2COC(C)(C)O2)c(C(C)(C)C)n1.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine?
The InChIKey is CBZIPDSYTYREMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-14(2,3)13-11(9-18(6)17-13)7-16-8-12-10-19-15(4,5)20-12/h9,12,16H,7-8,10H2,1-6H3.
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine has a molecular weight of 281.40 g/mol, XLogP of 1.96, 4 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-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine is sourced from PubChem (CID 107386750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).