1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine

C13H21FN2O — CID 115136113

IUPAC1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine
SMILESCOc1ccc(F)cc1CCNCC(C)(C)N
InChIInChI=1S/C13H21FN2O/c1-13(2,15)9-16-7-6-10-8-11(14)4-5-12(10)17-3/h4-5,8,16H,6-7,9,15H2,1-3H3
InChIKeyBXAZOCVHTPCBGS-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.70
Rot. Bonds6

About 1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine

1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine (PubChem CID 115136113) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine
PubChem CID115136113
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine
SMILESCOc1ccc(F)cc1CCNCC(C)(C)N
InChIInChI=1S/C13H21FN2O/c1-13(2,15)9-16-7-6-10-8-11(14)4-5-12(10)17-3/h4-5,8,16H,6-7,9,15H2,1-3H3
InChIKeyBXAZOCVHTPCBGS-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
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

1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]propane-1,2-diamine
CID 115196753
N'-[2-(5-fluoro-2-methoxyphenyl)ethyl]-N-methylmethanediamine
CID 115227132
N-ethyl-N'-[2-(5-fluoro-2-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115205971
2-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115132903
1-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115136159
1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]pentane-1,4-diamine
CID 115203997
5-[2-(5-fluoro-2-methoxyphenyl)ethylamino]pentan-2-one
CID 115236659
N'-[2-(2-methoxy-5-methylphenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
CID 115200149
5-(5-fluoro-2-methoxyphenyl)-N-[5-(5-fluoro-2-methoxyphenyl)pentyl]pentan-1-amine
CID 143286054
N-[2-(5-ethyl-2-methoxyphenyl)ethyl]-2,2,2-trifluoroethanamine
CID 115258035
4-(5-fluoro-2-methoxyphenyl)-2-methylbutan-2-ol
CID 82113404
1-N-[2-(2-methoxyphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222479

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine?
The IUPAC name of 1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine (CID 115136113) is 1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine is COc1ccc(F)cc1CCNCC(C)(C)N.
What is the InChIKey of 1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine?
The InChIKey is BXAZOCVHTPCBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-13(2,15)9-16-7-6-10-8-11(14)4-5-12(10)17-3/h4-5,8,16H,6-7,9,15H2,1-3H3.
What are the key properties of 1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine?
1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine has a molecular weight of 240.32 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine is sourced from PubChem (CID 115136113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).