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

C12H19FN2O — CID 115202281

IUPACN-(3-fluoro-4-methoxyphenyl)-2-methylbutane-1,4-diamine
SMILESCOc1ccc(NCC(C)CCN)cc1F
InChIInChI=1S/C12H19FN2O/c1-9(5-6-14)8-15-10-3-4-12(16-2)11(13)7-10/h3-4,7,9,15H,5-6,8,14H2,1-2H3
InChIKeyDHBAYRBQBQDNKB-UHFFFAOYSA-N
MW226.29 g/mol
LogP2.23
Rot. Bonds6

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

N-(3-fluoro-4-methoxyphenyl)-2-methylbutane-1,4-diamine (PubChem CID 115202281) has the molecular formula C12H19FN2O and a molecular weight of 226.29 g/mol. Its IUPAC name is N-(3-fluoro-4-methoxyphenyl)-2-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(3-fluoro-4-methoxyphenyl)-2-methylbutane-1,4-diamine
PubChem CID115202281
Molecular FormulaC12H19FN2O
Molecular Weight226.29 g/mol
Exact Mass226.15
IUPAC NameN-(3-fluoro-4-methoxyphenyl)-2-methylbutane-1,4-diamine
SMILESCOc1ccc(NCC(C)CCN)cc1F
InChIInChI=1S/C12H19FN2O/c1-9(5-6-14)8-15-10-3-4-12(16-2)11(13)7-10/h3-4,7,9,15H,5-6,8,14H2,1-2H3
InChIKeyDHBAYRBQBQDNKB-UHFFFAOYSA-N
XLogP2.23
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
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

3-fluoro-4-methoxy-N-(2-methylpentyl)aniline
CID 43380460
N-(3,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine
CID 114987378
3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
CID 43538671
N-(4-ethoxy-3-methylphenyl)-2-methylbutane-1,4-diamine
CID 115202314
4-amino-N-(3-fluoro-4-methoxyphenyl)-2-methylbutanamide
CID 80542482
2-ethyl-N-(3-fluoro-4-methoxyphenyl)-N'-methylpropane-1,3-diamine
CID 115254755
3-fluoro-4-methoxy-N-(2-methoxyethyl)aniline
CID 43380738
N-(2,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine
CID 114987377
1-(3,4-difluorophenyl)-2-(3-fluoro-4-methoxyanilino)ethanol
CID 60909290
2-(3-fluoro-4-methoxyanilino)-N-propan-2-ylacetamide
CID 43380838
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxyaniline
CID 115243825
N'-(4-fluoro-3-methoxyphenyl)ethane-1,2-diamine
CID 114839038

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methoxyphenyl)-2-methylbutane-1,4-diamine?
The IUPAC name of N-(3-fluoro-4-methoxyphenyl)-2-methylbutane-1,4-diamine (CID 115202281) is N-(3-fluoro-4-methoxyphenyl)-2-methylbutane-1,4-diamine.
What is the SMILES notation for N-(3-fluoro-4-methoxyphenyl)-2-methylbutane-1,4-diamine?
The canonical SMILES for N-(3-fluoro-4-methoxyphenyl)-2-methylbutane-1,4-diamine is COc1ccc(NCC(C)CCN)cc1F.
What is the InChIKey of N-(3-fluoro-4-methoxyphenyl)-2-methylbutane-1,4-diamine?
The InChIKey is DHBAYRBQBQDNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O/c1-9(5-6-14)8-15-10-3-4-12(16-2)11(13)7-10/h3-4,7,9,15H,5-6,8,14H2,1-2H3.
What are the key properties of N-(3-fluoro-4-methoxyphenyl)-2-methylbutane-1,4-diamine?
N-(3-fluoro-4-methoxyphenyl)-2-methylbutane-1,4-diamine has a molecular weight of 226.29 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methoxyphenyl)-2-methylbutane-1,4-diamine is sourced from PubChem (CID 115202281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).