N-[(2-amino-3-fluorophenyl)methyl]-3-methyloxan-3-amine

C13H19FN2O — CID 114113972

IUPACN-[(2-amino-3-fluorophenyl)methyl]-3-methyloxan-3-amine
SMILESCC1(NCc2cccc(F)c2N)CCCOC1
InChIInChI=1S/C13H19FN2O/c1-13(6-3-7-17-9-13)16-8-10-4-2-5-11(14)12(10)15/h2,4-5,16H,3,6-9,15H2,1H3
InChIKeyASKANCQNHQRXPG-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.07
Rot. Bonds3

About N-[(2-amino-3-fluorophenyl)methyl]-3-methyloxan-3-amine

N-[(2-amino-3-fluorophenyl)methyl]-3-methyloxan-3-amine (PubChem CID 114113972) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is N-[(2-amino-3-fluorophenyl)methyl]-3-methyloxan-3-amine.

Molecular Properties

Compound NameN-[(2-amino-3-fluorophenyl)methyl]-3-methyloxan-3-amine
PubChem CID114113972
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC NameN-[(2-amino-3-fluorophenyl)methyl]-3-methyloxan-3-amine
SMILESCC1(NCc2cccc(F)c2N)CCCOC1
InChIInChI=1S/C13H19FN2O/c1-13(6-3-7-17-9-13)16-8-10-4-2-5-11(14)12(10)15/h2,4-5,16H,3,6-9,15H2,1H3
InChIKeyASKANCQNHQRXPG-UHFFFAOYSA-N
XLogP2.07
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-3-methyloxan-3-amine
CID 113347998
N-[(2,3-dichlorophenyl)methyl]-3-methyloxan-3-amine
CID 103897522
N-[(3,4-difluorophenyl)methyl]-3-methyloxan-3-amine
CID 113348018
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methyloxan-3-amine
CID 103897407
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methyloxan-3-amine
CID 103897511
N-[(3-chloro-2-fluorophenyl)methyl]-3-methyloxolan-3-amine
CID 115768576
N-[2-[[(3-methyloxan-3-yl)amino]methyl]phenyl]acetamide
CID 103897392
2-[[(3-methyloxolan-3-yl)amino]methyl]phenol
CID 115768602
N-[(2,3-dichlorophenyl)methyl]-3-methyloxolan-3-amine
CID 115768729
N-[(2,3-dimethoxyphenyl)methyl]-3-methyloxolan-3-amine
CID 115768698
2-fluoro-6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]aniline
CID 114159735
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methyloxan-3-amine
CID 103897497

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3-fluorophenyl)methyl]-3-methyloxan-3-amine?
The IUPAC name of N-[(2-amino-3-fluorophenyl)methyl]-3-methyloxan-3-amine (CID 114113972) is N-[(2-amino-3-fluorophenyl)methyl]-3-methyloxan-3-amine.
What is the SMILES notation for N-[(2-amino-3-fluorophenyl)methyl]-3-methyloxan-3-amine?
The canonical SMILES for N-[(2-amino-3-fluorophenyl)methyl]-3-methyloxan-3-amine is CC1(NCc2cccc(F)c2N)CCCOC1.
What is the InChIKey of N-[(2-amino-3-fluorophenyl)methyl]-3-methyloxan-3-amine?
The InChIKey is ASKANCQNHQRXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O/c1-13(6-3-7-17-9-13)16-8-10-4-2-5-11(14)12(10)15/h2,4-5,16H,3,6-9,15H2,1H3.
What are the key properties of N-[(2-amino-3-fluorophenyl)methyl]-3-methyloxan-3-amine?
N-[(2-amino-3-fluorophenyl)methyl]-3-methyloxan-3-amine has a molecular weight of 238.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-3-fluorophenyl)methyl]-3-methyloxan-3-amine is sourced from PubChem (CID 114113972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).