N-[(3-fluoro-5-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]-N',N'-dimethylmethanediamine

C13H23FN2 — CID 135300546

IUPACN-[(3-fluoro-5-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]-N',N'-dimethylmethanediamine
SMILESCC(C)C1C=C(F)C=C(CNCN(C)C)C1
InChIInChI=1S/C13H23FN2/c1-10(2)12-5-11(6-13(14)7-12)8-15-9-16(3)4/h6-7,10,12,15H,5,8-9H2,1-4H3
InChIKeyHKAJROYCOCEJMS-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.55
Rot. Bonds5

About N-[(3-fluoro-5-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]-N',N'-dimethylmethanediamine

N-[(3-fluoro-5-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]-N',N'-dimethylmethanediamine (PubChem CID 135300546) has the molecular formula C13H23FN2 and a molecular weight of 226.34 g/mol. Its IUPAC name is N-[(3-fluoro-5-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]-N',N'-dimethylmethanediamine.

Molecular Properties

Compound NameN-[(3-fluoro-5-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]-N',N'-dimethylmethanediamine
PubChem CID135300546
Molecular FormulaC13H23FN2
Molecular Weight226.34 g/mol
Exact Mass226.18
IUPAC NameN-[(3-fluoro-5-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]-N',N'-dimethylmethanediamine
SMILESCC(C)C1C=C(F)C=C(CNCN(C)C)C1
InChIInChI=1S/C13H23FN2/c1-10(2)12-5-11(6-13(14)7-12)8-15-9-16(3)4/h6-7,10,12,15H,5,8-9H2,1-4H3
InChIKeyHKAJROYCOCEJMS-UHFFFAOYSA-N
XLogP2.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(3-fluoro-5-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]-N',N'-dimethylmethanediamine 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-[(3-fluoro-5-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]-N',N'-dimethylmethanediamine?
The IUPAC name of N-[(3-fluoro-5-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]-N',N'-dimethylmethanediamine (CID 135300546) is N-[(3-fluoro-5-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]-N',N'-dimethylmethanediamine.
What is the SMILES notation for N-[(3-fluoro-5-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]-N',N'-dimethylmethanediamine?
The canonical SMILES for N-[(3-fluoro-5-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]-N',N'-dimethylmethanediamine is CC(C)C1C=C(F)C=C(CNCN(C)C)C1.
What is the InChIKey of N-[(3-fluoro-5-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]-N',N'-dimethylmethanediamine?
The InChIKey is HKAJROYCOCEJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FN2/c1-10(2)12-5-11(6-13(14)7-12)8-15-9-16(3)4/h6-7,10,12,15H,5,8-9H2,1-4H3.
What are the key properties of N-[(3-fluoro-5-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]-N',N'-dimethylmethanediamine?
N-[(3-fluoro-5-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]-N',N'-dimethylmethanediamine has a molecular weight of 226.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-5-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]-N',N'-dimethylmethanediamine is sourced from PubChem (CID 135300546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).