N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,4-dimethylcyclohexan-1-amine

C18H25FN2 — CID 79697063

IUPACN-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,4-dimethylcyclohexan-1-amine
SMILESCC1CCC(N(C)Cc2cc(F)cc(C#CCN)c2)CC1
InChIInChI=1S/C18H25FN2/c1-14-5-7-18(8-6-14)21(2)13-16-10-15(4-3-9-20)11-17(19)12-16/h10-12,14,18H,5-9,13,20H2,1-2H3
InChIKeyUBVMUZHGGKZQTM-UHFFFAOYSA-N
MW288.41 g/mol
LogP3.15
Rot. Bonds3

About N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,4-dimethylcyclohexan-1-amine

N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,4-dimethylcyclohexan-1-amine (PubChem CID 79697063) has the molecular formula C18H25FN2 and a molecular weight of 288.41 g/mol. Its IUPAC name is N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,4-dimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,4-dimethylcyclohexan-1-amine
PubChem CID79697063
Molecular FormulaC18H25FN2
Molecular Weight288.41 g/mol
Exact Mass288.20
IUPAC NameN-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,4-dimethylcyclohexan-1-amine
SMILESCC1CCC(N(C)Cc2cc(F)cc(C#CCN)c2)CC1
InChIInChI=1S/C18H25FN2/c1-14-5-7-18(8-6-14)21(2)13-16-10-15(4-3-9-20)11-17(19)12-16/h10-12,14,18H,5-9,13,20H2,1-2H3
InChIKeyUBVMUZHGGKZQTM-UHFFFAOYSA-N
XLogP3.15
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,4-dimethylcyclohexan-1-amine?
The IUPAC name of N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,4-dimethylcyclohexan-1-amine (CID 79697063) is N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,4-dimethylcyclohexan-1-amine.
What is the SMILES notation for N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,4-dimethylcyclohexan-1-amine?
The canonical SMILES for N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,4-dimethylcyclohexan-1-amine is CC1CCC(N(C)Cc2cc(F)cc(C#CCN)c2)CC1.
What is the InChIKey of N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,4-dimethylcyclohexan-1-amine?
The InChIKey is UBVMUZHGGKZQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2/c1-14-5-7-18(8-6-14)21(2)13-16-10-15(4-3-9-20)11-17(19)12-16/h10-12,14,18H,5-9,13,20H2,1-2H3.
What are the key properties of N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,4-dimethylcyclohexan-1-amine?
N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,4-dimethylcyclohexan-1-amine has a molecular weight of 288.41 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,4-dimethylcyclohexan-1-amine is sourced from PubChem (CID 79697063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).