N-[2-[3-(dimethylamino)propanimidoyl]-5-fluoro-4-methoxyphenyl]oxan-2-amine

C17H26FN3O2 — CID 176657796

IUPACN-[2-[3-(dimethylamino)propanimidoyl]-5-fluoro-4-methoxyphenyl]oxan-2-amine
SMILES[H]/N=C(\CCN(C)C)c1cc(OC)c(F)cc1NC1CCCCO1
InChIInChI=1S/C17H26FN3O2/c1-21(2)8-7-14(19)12-10-16(22-3)13(18)11-15(12)20-17-6-4-5-9-23-17/h10-11,17,19-20H,4-9H2,1-3H3/b19-14+
InChIKeyCZCALLQMVHFRRF-XMHGGMMESA-N
MW323.41 g/mol
LogP3.09
Rot. Bonds7

About N-[2-[3-(dimethylamino)propanimidoyl]-5-fluoro-4-methoxyphenyl]oxan-2-amine

N-[2-[3-(dimethylamino)propanimidoyl]-5-fluoro-4-methoxyphenyl]oxan-2-amine (PubChem CID 176657796) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propanimidoyl]-5-fluoro-4-methoxyphenyl]oxan-2-amine.

Molecular Properties

Compound NameN-[2-[3-(dimethylamino)propanimidoyl]-5-fluoro-4-methoxyphenyl]oxan-2-amine
PubChem CID176657796
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC NameN-[2-[3-(dimethylamino)propanimidoyl]-5-fluoro-4-methoxyphenyl]oxan-2-amine
SMILES[H]/N=C(\CCN(C)C)c1cc(OC)c(F)cc1NC1CCCCO1
InChIInChI=1S/C17H26FN3O2/c1-21(2)8-7-14(19)12-10-16(22-3)13(18)11-15(12)20-17-6-4-5-9-23-17/h10-11,17,19-20H,4-9H2,1-3H3/b19-14+
InChIKeyCZCALLQMVHFRRF-XMHGGMMESA-N
XLogP3.09
TPSA57.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)propanimidoyl]-5-fluoro-4-methoxyphenyl]oxan-2-amine?
The IUPAC name of N-[2-[3-(dimethylamino)propanimidoyl]-5-fluoro-4-methoxyphenyl]oxan-2-amine (CID 176657796) is N-[2-[3-(dimethylamino)propanimidoyl]-5-fluoro-4-methoxyphenyl]oxan-2-amine.
What is the SMILES notation for N-[2-[3-(dimethylamino)propanimidoyl]-5-fluoro-4-methoxyphenyl]oxan-2-amine?
The canonical SMILES for N-[2-[3-(dimethylamino)propanimidoyl]-5-fluoro-4-methoxyphenyl]oxan-2-amine is [H]/N=C(\CCN(C)C)c1cc(OC)c(F)cc1NC1CCCCO1.
What is the InChIKey of N-[2-[3-(dimethylamino)propanimidoyl]-5-fluoro-4-methoxyphenyl]oxan-2-amine?
The InChIKey is CZCALLQMVHFRRF-XMHGGMMESA-N. The full InChI is InChI=1S/C17H26FN3O2/c1-21(2)8-7-14(19)12-10-16(22-3)13(18)11-15(12)20-17-6-4-5-9-23-17/h10-11,17,19-20H,4-9H2,1-3H3/b19-14+.
What are the key properties of N-[2-[3-(dimethylamino)propanimidoyl]-5-fluoro-4-methoxyphenyl]oxan-2-amine?
N-[2-[3-(dimethylamino)propanimidoyl]-5-fluoro-4-methoxyphenyl]oxan-2-amine has a molecular weight of 323.41 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(dimethylamino)propanimidoyl]-5-fluoro-4-methoxyphenyl]oxan-2-amine is sourced from PubChem (CID 176657796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).