N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine

C15H29N3O — CID 103034943

IUPACN-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(CCC(C)(C)OC)c1C
InChIInChI=1S/C15H29N3O/c1-7-9-16-11-14-12(2)17-18(13(14)3)10-8-15(4,5)19-6/h16H,7-11H2,1-6H3
InChIKeyDPWYLORNFLTWDU-UHFFFAOYSA-N
MW267.42 g/mol
LogP2.81
Rot. Bonds8

About N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine

N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 103034943) has the molecular formula C15H29N3O and a molecular weight of 267.42 g/mol. Its IUPAC name is N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID103034943
Molecular FormulaC15H29N3O
Molecular Weight267.42 g/mol
Exact Mass267.23
IUPAC NameN-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(CCC(C)(C)OC)c1C
InChIInChI=1S/C15H29N3O/c1-7-9-16-11-14-12(2)17-18(13(14)3)10-8-15(4,5)19-6/h16H,7-11H2,1-6H3
InChIKeyDPWYLORNFLTWDU-UHFFFAOYSA-N
XLogP2.81
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine (CID 103034943) is N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1c(C)nn(CCC(C)(C)OC)c1C.
What is the InChIKey of N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is DPWYLORNFLTWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O/c1-7-9-16-11-14-12(2)17-18(13(14)3)10-8-15(4,5)19-6/h16H,7-11H2,1-6H3.
What are the key properties of N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine?
N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 267.42 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 103034943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).