N-[[2-(3,3-dimethylbutyl)pyrimidin-4-yl]methyl]propan-1-amine

C14H25N3 — CID 114212057

IUPACN-[[2-(3,3-dimethylbutyl)pyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(CCC(C)(C)C)n1
InChIInChI=1S/C14H25N3/c1-5-9-15-11-12-7-10-16-13(17-12)6-8-14(2,3)4/h7,10,15H,5-6,8-9,11H2,1-4H3
InChIKeyKLYPQYDEAGOUHW-UHFFFAOYSA-N
MW235.37 g/mol
LogP2.95
Rot. Bonds6

About N-[[2-(3,3-dimethylbutyl)pyrimidin-4-yl]methyl]propan-1-amine

N-[[2-(3,3-dimethylbutyl)pyrimidin-4-yl]methyl]propan-1-amine (PubChem CID 114212057) has the molecular formula C14H25N3 and a molecular weight of 235.37 g/mol. Its IUPAC name is N-[[2-(3,3-dimethylbutyl)pyrimidin-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3,3-dimethylbutyl)pyrimidin-4-yl]methyl]propan-1-amine
PubChem CID114212057
Molecular FormulaC14H25N3
Molecular Weight235.37 g/mol
Exact Mass235.20
IUPAC NameN-[[2-(3,3-dimethylbutyl)pyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(CCC(C)(C)C)n1
InChIInChI=1S/C14H25N3/c1-5-9-15-11-12-7-10-16-13(17-12)6-8-14(2,3)4/h7,10,15H,5-6,8-9,11H2,1-4H3
InChIKeyKLYPQYDEAGOUHW-UHFFFAOYSA-N
XLogP2.95
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[2-(3,3-dimethylbutyl)pyrimidin-4-yl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,3-dimethylbutyl)pyrimidin-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3,3-dimethylbutyl)pyrimidin-4-yl]methyl]propan-1-amine (CID 114212057) is N-[[2-(3,3-dimethylbutyl)pyrimidin-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3,3-dimethylbutyl)pyrimidin-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3,3-dimethylbutyl)pyrimidin-4-yl]methyl]propan-1-amine is CCCNCc1ccnc(CCC(C)(C)C)n1.
What is the InChIKey of N-[[2-(3,3-dimethylbutyl)pyrimidin-4-yl]methyl]propan-1-amine?
The InChIKey is KLYPQYDEAGOUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3/c1-5-9-15-11-12-7-10-16-13(17-12)6-8-14(2,3)4/h7,10,15H,5-6,8-9,11H2,1-4H3.
What are the key properties of N-[[2-(3,3-dimethylbutyl)pyrimidin-4-yl]methyl]propan-1-amine?
N-[[2-(3,3-dimethylbutyl)pyrimidin-4-yl]methyl]propan-1-amine has a molecular weight of 235.37 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,3-dimethylbutyl)pyrimidin-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 114212057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).