N-[[3-(4,4-dimethylpent-2-ynyl)-2-methylimidazol-4-yl]methyl]cyclopropanamine

C15H23N3 — CID 114190461

IUPACN-[[3-(4,4-dimethylpent-2-ynyl)-2-methylimidazol-4-yl]methyl]cyclopropanamine
SMILESCc1ncc(CNC2CC2)n1CC#CC(C)(C)C
InChIInChI=1S/C15H23N3/c1-12-16-10-14(11-17-13-6-7-13)18(12)9-5-8-15(2,3)4/h10,13,17H,6-7,9,11H2,1-4H3
InChIKeyCZRPCVCMYASMCZ-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.49
Rot. Bonds4

About N-[[3-(4,4-dimethylpent-2-ynyl)-2-methylimidazol-4-yl]methyl]cyclopropanamine

N-[[3-(4,4-dimethylpent-2-ynyl)-2-methylimidazol-4-yl]methyl]cyclopropanamine (PubChem CID 114190461) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is N-[[3-(4,4-dimethylpent-2-ynyl)-2-methylimidazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(4,4-dimethylpent-2-ynyl)-2-methylimidazol-4-yl]methyl]cyclopropanamine
PubChem CID114190461
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC NameN-[[3-(4,4-dimethylpent-2-ynyl)-2-methylimidazol-4-yl]methyl]cyclopropanamine
SMILESCc1ncc(CNC2CC2)n1CC#CC(C)(C)C
InChIInChI=1S/C15H23N3/c1-12-16-10-14(11-17-13-6-7-13)18(12)9-5-8-15(2,3)4/h10,13,17H,6-7,9,11H2,1-4H3
InChIKeyCZRPCVCMYASMCZ-UHFFFAOYSA-N
XLogP2.49
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4,4-dimethylpent-2-ynyl)-2-methylimidazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(4,4-dimethylpent-2-ynyl)-2-methylimidazol-4-yl]methyl]cyclopropanamine (CID 114190461) is N-[[3-(4,4-dimethylpent-2-ynyl)-2-methylimidazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(4,4-dimethylpent-2-ynyl)-2-methylimidazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(4,4-dimethylpent-2-ynyl)-2-methylimidazol-4-yl]methyl]cyclopropanamine is Cc1ncc(CNC2CC2)n1CC#CC(C)(C)C.
What is the InChIKey of N-[[3-(4,4-dimethylpent-2-ynyl)-2-methylimidazol-4-yl]methyl]cyclopropanamine?
The InChIKey is CZRPCVCMYASMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-12-16-10-14(11-17-13-6-7-13)18(12)9-5-8-15(2,3)4/h10,13,17H,6-7,9,11H2,1-4H3.
What are the key properties of N-[[3-(4,4-dimethylpent-2-ynyl)-2-methylimidazol-4-yl]methyl]cyclopropanamine?
N-[[3-(4,4-dimethylpent-2-ynyl)-2-methylimidazol-4-yl]methyl]cyclopropanamine has a molecular weight of 245.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4,4-dimethylpent-2-ynyl)-2-methylimidazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 114190461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).