N'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine

C13H20F2N2O — CID 60895427

IUPACN'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine
SMILESCC(NCCCCN)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H20F2N2O/c1-10(17-9-3-2-8-16)11-4-6-12(7-5-11)18-13(14)15/h4-7,10,13,17H,2-3,8-9,16H2,1H3
InChIKeyDNNRNEPKOWXXBK-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.68
Rot. Bonds8

About N'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine

N'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine (PubChem CID 60895427) has the molecular formula C13H20F2N2O and a molecular weight of 258.31 g/mol. Its IUPAC name is N'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine
PubChem CID60895427
Molecular FormulaC13H20F2N2O
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC NameN'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine
SMILESCC(NCCCCN)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H20F2N2O/c1-10(17-9-3-2-8-16)11-4-6-12(7-5-11)18-13(14)15/h4-7,10,13,17H,2-3,8-9,16H2,1H3
InChIKeyDNNRNEPKOWXXBK-UHFFFAOYSA-N
XLogP2.68
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[4-(difluoromethoxy)phenyl]ethylamino]butanoic acid
CID 54920730
1-[4-(difluoromethoxy)phenyl]-N-(2-ethoxyethyl)ethanamine
CID 43590705
N-[1-[4-(difluoromethoxy)phenyl]ethyl]pent-3-yn-1-amine
CID 104758071
1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 103778139
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115708669
N-[2-[1-[4-(difluoromethoxy)phenyl]ethylamino]ethyl]-2-methylpropanamide
CID 43103925
N-[1-(4-propan-2-yloxyphenyl)ethyl]pentan-1-amine
CID 43102192
N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine
CID 60889875
N'-[1-(4-chlorophenyl)ethyl]propane-1,3-diamine
CID 60889323
1-[4-(difluoromethoxy)phenyl]-N-(2-thiophen-2-ylethyl)ethanamine
CID 43201404
(1R)-1-[4-(difluoromethoxy)phenyl]pentane-1,5-diamine
CID 171206167
3-fluoro-N-[(1S)-1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 81370417

Frequently Asked Questions

What is the IUPAC name of N'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine?
The IUPAC name of N'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine (CID 60895427) is N'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine.
What is the SMILES notation for N'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine?
The canonical SMILES for N'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine is CC(NCCCCN)c1ccc(OC(F)F)cc1.
What is the InChIKey of N'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine?
The InChIKey is DNNRNEPKOWXXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O/c1-10(17-9-3-2-8-16)11-4-6-12(7-5-11)18-13(14)15/h4-7,10,13,17H,2-3,8-9,16H2,1H3.
What are the key properties of N'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine?
N'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine has a molecular weight of 258.31 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine is sourced from PubChem (CID 60895427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).