N-butan-2-yl-1-(3-fluoro-4-methoxyphenyl)ethane-1,2-diamine

C13H21FN2O — CID 65383483

IUPACN-butan-2-yl-1-(3-fluoro-4-methoxyphenyl)ethane-1,2-diamine
SMILESCCC(C)NC(CN)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H21FN2O/c1-4-9(2)16-12(8-15)10-5-6-13(17-3)11(14)7-10/h5-7,9,12,16H,4,8,15H2,1-3H3
InChIKeyDJLSRJIEQCCJJG-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.22
Rot. Bonds6

About N-butan-2-yl-1-(3-fluoro-4-methoxyphenyl)ethane-1,2-diamine

N-butan-2-yl-1-(3-fluoro-4-methoxyphenyl)ethane-1,2-diamine (PubChem CID 65383483) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is N-butan-2-yl-1-(3-fluoro-4-methoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-butan-2-yl-1-(3-fluoro-4-methoxyphenyl)ethane-1,2-diamine
PubChem CID65383483
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC NameN-butan-2-yl-1-(3-fluoro-4-methoxyphenyl)ethane-1,2-diamine
SMILESCCC(C)NC(CN)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H21FN2O/c1-4-9(2)16-12(8-15)10-5-6-13(17-3)11(14)7-10/h5-7,9,12,16H,4,8,15H2,1-3H3
InChIKeyDJLSRJIEQCCJJG-UHFFFAOYSA-N
XLogP2.22
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-1-(3-fluoro-4-methoxyphenyl)propan-1-amine
CID 43493752
4-butan-2-yl-2-fluoro-1-methoxybenzene
CID 126760207
1-(3-fluoro-4-methoxyphenyl)-N-(4-methylpiperazin-1-yl)ethane-1,2-diamine
CID 83010716
N-butan-2-yl-1-(6-methoxy-3-pyridinyl)ethane-1,2-diamine
CID 114937202
N-butan-2-yl-1-[4-(difluoromethyl)phenyl]ethane-1,2-diamine
CID 115524378
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-phenylpropan-1-amine
CID 43724000
2-ethoxy-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 53276116
(2S)-2-ethoxy-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 95001932
1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylpropane-1,3-diamine
CID 116948678
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 13079645
1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine
CID 116949556
[1-(3-fluoro-4-methoxyphenyl)-3-methylhexyl]hydrazine
CID 105298243

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-(3-fluoro-4-methoxyphenyl)ethane-1,2-diamine?
The IUPAC name of N-butan-2-yl-1-(3-fluoro-4-methoxyphenyl)ethane-1,2-diamine (CID 65383483) is N-butan-2-yl-1-(3-fluoro-4-methoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-butan-2-yl-1-(3-fluoro-4-methoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N-butan-2-yl-1-(3-fluoro-4-methoxyphenyl)ethane-1,2-diamine is CCC(C)NC(CN)c1ccc(OC)c(F)c1.
What is the InChIKey of N-butan-2-yl-1-(3-fluoro-4-methoxyphenyl)ethane-1,2-diamine?
The InChIKey is DJLSRJIEQCCJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-4-9(2)16-12(8-15)10-5-6-13(17-3)11(14)7-10/h5-7,9,12,16H,4,8,15H2,1-3H3.
What are the key properties of N-butan-2-yl-1-(3-fluoro-4-methoxyphenyl)ethane-1,2-diamine?
N-butan-2-yl-1-(3-fluoro-4-methoxyphenyl)ethane-1,2-diamine has a molecular weight of 240.32 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-(3-fluoro-4-methoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 65383483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).