N,2-dimethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]but-3-en-1-amine

C13H23N3 — CID 102640558

IUPACN,2-dimethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]but-3-en-1-amine
SMILESC=CC(C)(CNC)Cc1ccn(C(C)C)n1
InChIInChI=1S/C13H23N3/c1-6-13(4,10-14-5)9-12-7-8-16(15-12)11(2)3/h6-8,11,14H,1,9-10H2,2-5H3
InChIKeyBRIJRJXXJUICOK-UHFFFAOYSA-N
MW221.35 g/mol
LogP2.42
Rot. Bonds6

About N,2-dimethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]but-3-en-1-amine

N,2-dimethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]but-3-en-1-amine (PubChem CID 102640558) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is N,2-dimethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]but-3-en-1-amine.

Molecular Properties

Compound NameN,2-dimethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]but-3-en-1-amine
PubChem CID102640558
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC NameN,2-dimethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]but-3-en-1-amine
SMILESC=CC(C)(CNC)Cc1ccn(C(C)C)n1
InChIInChI=1S/C13H23N3/c1-6-13(4,10-14-5)9-12-7-8-16(15-12)11(2)3/h6-8,11,14H,1,9-10H2,2-5H3
InChIKeyBRIJRJXXJUICOK-UHFFFAOYSA-N
XLogP2.42
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-propan-2-yl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]but-3-en-1-amine
CID 102641053
2-[(1-cyclopentylpyrazol-3-yl)methyl]-2-methyl-N-propan-2-ylbut-3-en-1-amine
CID 102641074
2,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-ol
CID 64770980
N,2-dimethyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 64773528
N-(2-methoxyethyl)-2,2-dimethyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 64772125
N,2,3-trimethyl-2-[(1-methylpyrazol-3-yl)methyl]butan-1-amine
CID 83159652
2,2-dimethyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine
CID 103699639
2-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine
CID 64772112
2-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]-N-propylhexan-1-amine
CID 64773388
3-methoxy-N,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-amine
CID 79198374
N,2-dimethyl-2-(thiophen-3-ylmethyl)but-3-en-1-amine
CID 102640556
4-[2-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)propan-2-yl]benzonitrile
CID 115481635

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]but-3-en-1-amine?
The IUPAC name of N,2-dimethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]but-3-en-1-amine (CID 102640558) is N,2-dimethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]but-3-en-1-amine.
What is the SMILES notation for N,2-dimethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]but-3-en-1-amine?
The canonical SMILES for N,2-dimethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]but-3-en-1-amine is C=CC(C)(CNC)Cc1ccn(C(C)C)n1.
What is the InChIKey of N,2-dimethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]but-3-en-1-amine?
The InChIKey is BRIJRJXXJUICOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-6-13(4,10-14-5)9-12-7-8-16(15-12)11(2)3/h6-8,11,14H,1,9-10H2,2-5H3.
What are the key properties of N,2-dimethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]but-3-en-1-amine?
N,2-dimethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]but-3-en-1-amine has a molecular weight of 221.35 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]but-3-en-1-amine is sourced from PubChem (CID 102640558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).