N'-(3-fluoro-4-methoxyphenyl)-N',2-dimethylbutane-1,4-diamine

C13H21FN2O — CID 115203044

IUPACN'-(3-fluoro-4-methoxyphenyl)-N',2-dimethylbutane-1,4-diamine
SMILESCOc1ccc(N(C)CCC(C)CN)cc1F
InChIInChI=1S/C13H21FN2O/c1-10(9-15)6-7-16(2)11-4-5-13(17-3)12(14)8-11/h4-5,8,10H,6-7,9,15H2,1-3H3
InChIKeyFQSBHBKGUDRNSE-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.26
Rot. Bonds6

About N'-(3-fluoro-4-methoxyphenyl)-N',2-dimethylbutane-1,4-diamine

N'-(3-fluoro-4-methoxyphenyl)-N',2-dimethylbutane-1,4-diamine (PubChem CID 115203044) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is N'-(3-fluoro-4-methoxyphenyl)-N',2-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-(3-fluoro-4-methoxyphenyl)-N',2-dimethylbutane-1,4-diamine
PubChem CID115203044
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC NameN'-(3-fluoro-4-methoxyphenyl)-N',2-dimethylbutane-1,4-diamine
SMILESCOc1ccc(N(C)CCC(C)CN)cc1F
InChIInChI=1S/C13H21FN2O/c1-10(9-15)6-7-16(2)11-4-5-13(17-3)12(14)8-11/h4-5,8,10H,6-7,9,15H2,1-3H3
InChIKeyFQSBHBKGUDRNSE-UHFFFAOYSA-N
XLogP2.26
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N'-(3,4-dimethylphenyl)-N',2-dimethylbutane-1,4-diamine
CID 115203033
3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile
CID 115230729
3,4-dimethoxy-N-methyl-N-(3-methylbutyl)aniline
CID 60588106
N'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine
CID 54992107
N'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-diamine
CID 115201775
N'-(4-fluorophenyl)-N',2-dimethylpentane-1,5-diamine
CID 82682682
1-N-(4-methoxy-3-methylphenyl)-1-N-methylbutane-1,3-diamine
CID 115199109
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline
CID 115243951
2-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-3-methylbutanenitrile
CID 115254343
1-(3-fluoro-4-methoxy-N-methylanilino)propan-2-one
CID 115234535
N-[4-(aminomethyl)phenyl]-3-fluoro-4-methoxy-N-methylaniline
CID 117041608
N-(3-chloro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine
CID 115202409

Frequently Asked Questions

What is the IUPAC name of N'-(3-fluoro-4-methoxyphenyl)-N',2-dimethylbutane-1,4-diamine?
The IUPAC name of N'-(3-fluoro-4-methoxyphenyl)-N',2-dimethylbutane-1,4-diamine (CID 115203044) is N'-(3-fluoro-4-methoxyphenyl)-N',2-dimethylbutane-1,4-diamine.
What is the SMILES notation for N'-(3-fluoro-4-methoxyphenyl)-N',2-dimethylbutane-1,4-diamine?
The canonical SMILES for N'-(3-fluoro-4-methoxyphenyl)-N',2-dimethylbutane-1,4-diamine is COc1ccc(N(C)CCC(C)CN)cc1F.
What is the InChIKey of N'-(3-fluoro-4-methoxyphenyl)-N',2-dimethylbutane-1,4-diamine?
The InChIKey is FQSBHBKGUDRNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-10(9-15)6-7-16(2)11-4-5-13(17-3)12(14)8-11/h4-5,8,10H,6-7,9,15H2,1-3H3.
What are the key properties of N'-(3-fluoro-4-methoxyphenyl)-N',2-dimethylbutane-1,4-diamine?
N'-(3-fluoro-4-methoxyphenyl)-N',2-dimethylbutane-1,4-diamine has a molecular weight of 240.32 g/mol, XLogP of 2.26, 6 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)-N',2-dimethylbutane-1,4-diamine is sourced from PubChem (CID 115203044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).