N-tert-butyl-4-(2-methylpyrazol-3-yl)butan-1-amine

C12H23N3 — CID 103014276

IUPACN-tert-butyl-4-(2-methylpyrazol-3-yl)butan-1-amine
SMILESCn1nccc1CCCCNC(C)(C)C
InChIInChI=1S/C12H23N3/c1-12(2,3)13-9-6-5-7-11-8-10-14-15(11)4/h8,10,13H,5-7,9H2,1-4H3
InChIKeyDPABBAJDBRBSAA-UHFFFAOYSA-N
MW209.34 g/mol
LogP2.13
Rot. Bonds5

About N-tert-butyl-4-(2-methylpyrazol-3-yl)butan-1-amine

N-tert-butyl-4-(2-methylpyrazol-3-yl)butan-1-amine (PubChem CID 103014276) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is N-tert-butyl-4-(2-methylpyrazol-3-yl)butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-4-(2-methylpyrazol-3-yl)butan-1-amine
PubChem CID103014276
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC NameN-tert-butyl-4-(2-methylpyrazol-3-yl)butan-1-amine
SMILESCn1nccc1CCCCNC(C)(C)C
InChIInChI=1S/C12H23N3/c1-12(2,3)13-9-6-5-7-11-8-10-14-15(11)4/h8,10,13H,5-7,9H2,1-4H3
InChIKeyDPABBAJDBRBSAA-UHFFFAOYSA-N
XLogP2.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(tert-butylamino)-4-(2-methylpyrazol-3-yl)butan-2-ol
CID 103017776
N-tert-butyl-2-ethyl-2-methyl-4-(2-methylpyrazol-3-yl)butan-1-amine
CID 103014546
5-(5-bromo-6,6-dimethylheptyl)-1-methylpyrazole
CID 103016073
N,2,2-trimethyl-6-(2-methylpyrazol-3-yl)hexan-3-amine
CID 103004349
3,5-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000710
2,2-dimethyl-6-(2-methylpyrazol-3-yl)hexan-3-ol
CID 103013811
4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]butan-1-amine
CID 106844750
4-[2-(2-methylpyrazol-3-yl)ethylamino]butan-1-ol
CID 103005787
4-butyl-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000858
4-(2-methylpyrazol-3-yl)butanal
CID 103014880
2,2,3-trimethyl-3-[2-(2-methylpyrazol-3-yl)ethylamino]butanoic acid
CID 103004839
6-[2-(2-methylpyrazol-3-yl)ethylamino]hexan-1-ol
CID 107703692

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(2-methylpyrazol-3-yl)butan-1-amine?
The IUPAC name of N-tert-butyl-4-(2-methylpyrazol-3-yl)butan-1-amine (CID 103014276) is N-tert-butyl-4-(2-methylpyrazol-3-yl)butan-1-amine.
What is the SMILES notation for N-tert-butyl-4-(2-methylpyrazol-3-yl)butan-1-amine?
The canonical SMILES for N-tert-butyl-4-(2-methylpyrazol-3-yl)butan-1-amine is Cn1nccc1CCCCNC(C)(C)C.
What is the InChIKey of N-tert-butyl-4-(2-methylpyrazol-3-yl)butan-1-amine?
The InChIKey is DPABBAJDBRBSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-12(2,3)13-9-6-5-7-11-8-10-14-15(11)4/h8,10,13H,5-7,9H2,1-4H3.
What are the key properties of N-tert-butyl-4-(2-methylpyrazol-3-yl)butan-1-amine?
N-tert-butyl-4-(2-methylpyrazol-3-yl)butan-1-amine has a molecular weight of 209.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(2-methylpyrazol-3-yl)butan-1-amine is sourced from PubChem (CID 103014276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).