N-[(3-chloro-5-fluorophenyl)methyl]-N',N'-dimethylbutane-1,4-diamine

C13H20ClFN2 — CID 114452806

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
SMILESCN(C)CCCCNCc1cc(F)cc(Cl)c1
InChIInChI=1S/C13H20ClFN2/c1-17(2)6-4-3-5-16-10-11-7-12(14)9-13(15)8-11/h7-9,16H,3-6,10H2,1-2H3
InChIKeyUMTSLWOPPXEMLW-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.91
Rot. Bonds7

About N-[(3-chloro-5-fluorophenyl)methyl]-N',N'-dimethylbutane-1,4-diamine

N-[(3-chloro-5-fluorophenyl)methyl]-N',N'-dimethylbutane-1,4-diamine (PubChem CID 114452806) has the molecular formula C13H20ClFN2 and a molecular weight of 258.77 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-N',N'-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
PubChem CID114452806
Molecular FormulaC13H20ClFN2
Molecular Weight258.77 g/mol
Exact Mass258.13
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
SMILESCN(C)CCCCNCc1cc(F)cc(Cl)c1
InChIInChI=1S/C13H20ClFN2/c1-17(2)6-4-3-5-16-10-11-7-12(14)9-13(15)8-11/h7-9,16H,3-6,10H2,1-2H3
InChIKeyUMTSLWOPPXEMLW-UHFFFAOYSA-N
XLogP2.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 60788789
4-[(3-chloro-5-fluorophenyl)methylamino]butanamide
CID 114452625
N-[2-(3,5-difluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 114525148
1-N-[(3-chloro-5-fluorophenyl)methyl]-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine
CID 114452251
N-[(3,5-dichlorophenyl)methyl]-5-methylhexan-1-amine
CID 113287343
N-[(3,5-dichlorophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491413
N-[(3-fluoro-4-methylphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 63646355
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17294130
3-[3-(ethylaminomethyl)-5-fluorophenoxy]-N,N-dimethylpropan-1-amine
CID 114524943
N-[(3-chloro-5-fluorophenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 114452144
N-[(3-chloro-5-fluorophenyl)methyl]hydroxylamine
CID 114453047
4-(3,5-difluorophenyl)-N,N-dimethylbutan-1-amine
CID 141112133

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-N',N'-dimethylbutane-1,4-diamine?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-N',N'-dimethylbutane-1,4-diamine (CID 114452806) is N-[(3-chloro-5-fluorophenyl)methyl]-N',N'-dimethylbutane-1,4-diamine.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-N',N'-dimethylbutane-1,4-diamine?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-N',N'-dimethylbutane-1,4-diamine is CN(C)CCCCNCc1cc(F)cc(Cl)c1.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-N',N'-dimethylbutane-1,4-diamine?
The InChIKey is UMTSLWOPPXEMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2/c1-17(2)6-4-3-5-16-10-11-7-12(14)9-13(15)8-11/h7-9,16H,3-6,10H2,1-2H3.
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-N',N'-dimethylbutane-1,4-diamine?
N-[(3-chloro-5-fluorophenyl)methyl]-N',N'-dimethylbutane-1,4-diamine has a molecular weight of 258.77 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-N',N'-dimethylbutane-1,4-diamine is sourced from PubChem (CID 114452806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).