N-(2-methylpropyl)-4-(4-methyl-3-pyridinyl)but-3-en-1-amine

C14H22N2 — CID 79598791

IUPACN-(2-methylpropyl)-4-(4-methyl-3-pyridinyl)but-3-en-1-amine
SMILESCc1ccncc1C=CCCNCC(C)C
InChIInChI=1S/C14H22N2/c1-12(2)10-15-8-5-4-6-14-11-16-9-7-13(14)3/h4,6-7,9,11-12,15H,5,8,10H2,1-3H3
InChIKeyWTWBXHBLFCZOAI-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.04
Rot. Bonds6

About N-(2-methylpropyl)-4-(4-methyl-3-pyridinyl)but-3-en-1-amine

N-(2-methylpropyl)-4-(4-methyl-3-pyridinyl)but-3-en-1-amine (PubChem CID 79598791) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-(4-methyl-3-pyridinyl)but-3-en-1-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-(4-methyl-3-pyridinyl)but-3-en-1-amine
PubChem CID79598791
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC NameN-(2-methylpropyl)-4-(4-methyl-3-pyridinyl)but-3-en-1-amine
SMILESCc1ccncc1C=CCCNCC(C)C
InChIInChI=1S/C14H22N2/c1-12(2)10-15-8-5-4-6-14-11-16-9-7-13(14)3/h4,6-7,9,11-12,15H,5,8,10H2,1-3H3
InChIKeyWTWBXHBLFCZOAI-UHFFFAOYSA-N
XLogP3.04
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-methylpropyl)-4-(4-methyl-3-pyridinyl)but-3-en-1-amine?
The IUPAC name of N-(2-methylpropyl)-4-(4-methyl-3-pyridinyl)but-3-en-1-amine (CID 79598791) is N-(2-methylpropyl)-4-(4-methyl-3-pyridinyl)but-3-en-1-amine.
What is the SMILES notation for N-(2-methylpropyl)-4-(4-methyl-3-pyridinyl)but-3-en-1-amine?
The canonical SMILES for N-(2-methylpropyl)-4-(4-methyl-3-pyridinyl)but-3-en-1-amine is Cc1ccncc1C=CCCNCC(C)C.
What is the InChIKey of N-(2-methylpropyl)-4-(4-methyl-3-pyridinyl)but-3-en-1-amine?
The InChIKey is WTWBXHBLFCZOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-12(2)10-15-8-5-4-6-14-11-16-9-7-13(14)3/h4,6-7,9,11-12,15H,5,8,10H2,1-3H3.
What are the key properties of N-(2-methylpropyl)-4-(4-methyl-3-pyridinyl)but-3-en-1-amine?
N-(2-methylpropyl)-4-(4-methyl-3-pyridinyl)but-3-en-1-amine has a molecular weight of 218.34 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4-(4-methyl-3-pyridinyl)but-3-en-1-amine is sourced from PubChem (CID 79598791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).