N'-[(5-chloro-2-fluorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine

C13H20ClFN2 — CID 115204907

IUPACN'-[(5-chloro-2-fluorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine
SMILESCC(C)(CN)CCNCc1cc(Cl)ccc1F
InChIInChI=1S/C13H20ClFN2/c1-13(2,9-16)5-6-17-8-10-7-11(14)3-4-12(10)15/h3-4,7,17H,5-6,8-9,16H2,1-2H3
InChIKeyQVANWLRJZAKKKM-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.94
Rot. Bonds6

About N'-[(5-chloro-2-fluorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine

N'-[(5-chloro-2-fluorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine (PubChem CID 115204907) has the molecular formula C13H20ClFN2 and a molecular weight of 258.77 g/mol. Its IUPAC name is N'-[(5-chloro-2-fluorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[(5-chloro-2-fluorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine
PubChem CID115204907
Molecular FormulaC13H20ClFN2
Molecular Weight258.77 g/mol
Exact Mass258.13
IUPAC NameN'-[(5-chloro-2-fluorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine
SMILESCC(C)(CN)CCNCc1cc(Cl)ccc1F
InChIInChI=1S/C13H20ClFN2/c1-13(2,9-16)5-6-17-8-10-7-11(14)3-4-12(10)15/h3-4,7,17H,5-6,8-9,16H2,1-2H3
InChIKeyQVANWLRJZAKKKM-UHFFFAOYSA-N
XLogP2.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204862
N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115762453
1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200655
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555
N-[(5-chloro-2-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923290
6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 114850982
1-[(5-chloro-2-fluorophenyl)methylamino]propan-2-ol
CID 82471992
1-(5-chloro-2-fluorophenyl)-N-(chloromethyl)methanamine
CID 115263054
4-(5-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 103051801
N-[(5-chloro-2-fluorophenyl)methyl]-1,1,1-trideuteriomethanamine
CID 177195909
6-[(5-bromo-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287832
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine
CID 115762196

Frequently Asked Questions

What is the IUPAC name of N'-[(5-chloro-2-fluorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine?
The IUPAC name of N'-[(5-chloro-2-fluorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine (CID 115204907) is N'-[(5-chloro-2-fluorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine.
What is the SMILES notation for N'-[(5-chloro-2-fluorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine?
The canonical SMILES for N'-[(5-chloro-2-fluorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine is CC(C)(CN)CCNCc1cc(Cl)ccc1F.
What is the InChIKey of N'-[(5-chloro-2-fluorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine?
The InChIKey is QVANWLRJZAKKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2/c1-13(2,9-16)5-6-17-8-10-7-11(14)3-4-12(10)15/h3-4,7,17H,5-6,8-9,16H2,1-2H3.
What are the key properties of N'-[(5-chloro-2-fluorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine?
N'-[(5-chloro-2-fluorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine has a molecular weight of 258.77 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-chloro-2-fluorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine is sourced from PubChem (CID 115204907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).