N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine

C13H20ClFN2 — CID 115202766

IUPACN-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
SMILESCC(CCN)CNCCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H20ClFN2/c1-10(4-6-16)9-17-7-5-11-2-3-13(15)12(14)8-11/h2-3,8,10,17H,4-7,9,16H2,1H3
InChIKeyHPVURXVTAAYIMW-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.60
Rot. Bonds7

About N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine

N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine (PubChem CID 115202766) has the molecular formula C13H20ClFN2 and a molecular weight of 258.77 g/mol. Its IUPAC name is N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
PubChem CID115202766
Molecular FormulaC13H20ClFN2
Molecular Weight258.77 g/mol
Exact Mass258.13
IUPAC NameN-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
SMILESCC(CCN)CNCCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H20ClFN2/c1-10(4-6-16)9-17-7-5-11-2-3-13(15)12(14)8-11/h2-3,8,10,17H,4-7,9,16H2,1H3
InChIKeyHPVURXVTAAYIMW-UHFFFAOYSA-N
XLogP2.60
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.60
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-[2-(4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202719
N-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202786
N'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine
CID 115201435
3-N-[2-(3-chloro-4-fluorophenyl)ethyl]-3-methylbutane-1,3-diamine
CID 115134949
N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 62538415
1-N-[2-(3,4-dichlorophenyl)ethyl]propane-1,2-diamine
CID 115196851
4-(4-bromo-3-methylbutyl)-2-chloro-1-fluorobenzene
CID 103041716
N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropanamide
CID 110790499
1-[2-(3-chloro-4-fluorophenyl)ethylamino]propan-2-one
CID 115235038
N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 81143847
N-[2-(4-chlorophenyl)ethyl]-2,4-dimethylpentan-1-amine
CID 114200118
3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine
CID 103041347

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine?
The IUPAC name of N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine (CID 115202766) is N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine.
What is the SMILES notation for N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine?
The canonical SMILES for N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine is CC(CCN)CNCCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine?
The InChIKey is HPVURXVTAAYIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2/c1-10(4-6-16)9-17-7-5-11-2-3-13(15)12(14)8-11/h2-3,8,10,17H,4-7,9,16H2,1H3.
What are the key properties of N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine?
N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine has a molecular weight of 258.77 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine is sourced from PubChem (CID 115202766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).