N'-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine

C15H25FN2O — CID 55091045

IUPACN'-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
SMILESCOc1ccc(CN(C)CCNCC(C)C)cc1F
InChIInChI=1S/C15H25FN2O/c1-12(2)10-17-7-8-18(3)11-13-5-6-15(19-4)14(16)9-13/h5-6,9,12,17H,7-8,10-11H2,1-4H3
InChIKeyIIKDIXKUWCGXIK-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.51
Rot. Bonds8

About N'-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine

N'-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine (PubChem CID 55091045) has the molecular formula C15H25FN2O and a molecular weight of 268.38 g/mol. Its IUPAC name is N'-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
PubChem CID55091045
Molecular FormulaC15H25FN2O
Molecular Weight268.38 g/mol
Exact Mass268.20
IUPAC NameN'-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
SMILESCOc1ccc(CN(C)CCNCC(C)C)cc1F
InChIInChI=1S/C15H25FN2O/c1-12(2)10-17-7-8-18(3)11-13-5-6-15(19-4)14(16)9-13/h5-6,9,12,17H,7-8,10-11H2,1-4H3
InChIKeyIIKDIXKUWCGXIK-UHFFFAOYSA-N
XLogP2.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405486
N'-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62413226
N'-[(5-chloro-2-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62592250
N'-[(3-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62418448
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methoxy-N-methylethanamine
CID 47014867
5-(3-fluoro-4-methoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 65305492
N-[2-[2-(3-fluoro-4-methoxyphenyl)ethoxy]ethyl]-2-methylpropan-1-amine
CID 65303172
N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62411649
4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81034908
N'-[(3,4-dichlorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62591895
N'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine
CID 54992107
N'-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 115206517

Frequently Asked Questions

What is the IUPAC name of N'-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine?
The IUPAC name of N'-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine (CID 55091045) is N'-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine?
The canonical SMILES for N'-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine is COc1ccc(CN(C)CCNCC(C)C)cc1F.
What is the InChIKey of N'-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine?
The InChIKey is IIKDIXKUWCGXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2O/c1-12(2)10-17-7-8-18(3)11-13-5-6-15(19-4)14(16)9-13/h5-6,9,12,17H,7-8,10-11H2,1-4H3.
What are the key properties of N'-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine?
N'-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine has a molecular weight of 268.38 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 55091045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).