1-N-(2,5-difluoro-4-methoxyphenyl)-3-methylbutane-1,3-diamine

C12H18F2N2O — CID 115200419

IUPAC1-N-(2,5-difluoro-4-methoxyphenyl)-3-methylbutane-1,3-diamine
SMILESCOc1cc(F)c(NCCC(C)(C)N)cc1F
InChIInChI=1S/C12H18F2N2O/c1-12(2,15)4-5-16-10-6-9(14)11(17-3)7-8(10)13/h6-7,16H,4-5,15H2,1-3H3
InChIKeyNBSWYZCUNVWIPR-UHFFFAOYSA-N
MW244.28 g/mol
LogP2.51
Rot. Bonds5

About 1-N-(2,5-difluoro-4-methoxyphenyl)-3-methylbutane-1,3-diamine

1-N-(2,5-difluoro-4-methoxyphenyl)-3-methylbutane-1,3-diamine (PubChem CID 115200419) has the molecular formula C12H18F2N2O and a molecular weight of 244.28 g/mol. Its IUPAC name is 1-N-(2,5-difluoro-4-methoxyphenyl)-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-(2,5-difluoro-4-methoxyphenyl)-3-methylbutane-1,3-diamine
PubChem CID115200419
Molecular FormulaC12H18F2N2O
Molecular Weight244.28 g/mol
Exact Mass244.14
IUPAC Name1-N-(2,5-difluoro-4-methoxyphenyl)-3-methylbutane-1,3-diamine
SMILESCOc1cc(F)c(NCCC(C)(C)N)cc1F
InChIInChI=1S/C12H18F2N2O/c1-12(2,15)4-5-16-10-6-9(14)11(17-3)7-8(10)13/h6-7,16H,4-5,15H2,1-3H3
InChIKeyNBSWYZCUNVWIPR-UHFFFAOYSA-N
XLogP2.51
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 52.51
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

1-N-(2,5-difluoro-4-methoxyphenyl)-4-methylpentane-1,4-diamine
CID 115205186
2-(2,5-difluoro-4-methoxyanilino)ethanol
CID 82648067
2,5-difluoro-4-methoxy-N-(2,2,2-trifluoroethyl)aniline
CID 115257699
N-(chloromethyl)-2,5-difluoro-4-methoxyaniline
CID 115262759
3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid
CID 115136445
1-(2,5-difluoro-4-methoxyphenyl)-2-methylpropan-2-amine
CID 82648003
2,5-difluoro-4-methoxy-N-methylaniline
CID 82648042
1-N-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine
CID 115200416
1-N-(7-fluoro-6-methoxyquinolin-4-yl)-4-methylpentane-1,4-diamine
CID 167836399
2,5-difluoro-4-methoxy-N-[[1-(methylaminomethyl)cyclopropyl]methyl]aniline
CID 115244554
3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol
CID 115121931
(2S)-2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethylbutanamide
CID 119812870

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,5-difluoro-4-methoxyphenyl)-3-methylbutane-1,3-diamine?
The IUPAC name of 1-N-(2,5-difluoro-4-methoxyphenyl)-3-methylbutane-1,3-diamine (CID 115200419) is 1-N-(2,5-difluoro-4-methoxyphenyl)-3-methylbutane-1,3-diamine.
What is the SMILES notation for 1-N-(2,5-difluoro-4-methoxyphenyl)-3-methylbutane-1,3-diamine?
The canonical SMILES for 1-N-(2,5-difluoro-4-methoxyphenyl)-3-methylbutane-1,3-diamine is COc1cc(F)c(NCCC(C)(C)N)cc1F.
What is the InChIKey of 1-N-(2,5-difluoro-4-methoxyphenyl)-3-methylbutane-1,3-diamine?
The InChIKey is NBSWYZCUNVWIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O/c1-12(2,15)4-5-16-10-6-9(14)11(17-3)7-8(10)13/h6-7,16H,4-5,15H2,1-3H3.
What are the key properties of 1-N-(2,5-difluoro-4-methoxyphenyl)-3-methylbutane-1,3-diamine?
1-N-(2,5-difluoro-4-methoxyphenyl)-3-methylbutane-1,3-diamine has a molecular weight of 244.28 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,5-difluoro-4-methoxyphenyl)-3-methylbutane-1,3-diamine is sourced from PubChem (CID 115200419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).