[5-[2-(aminomethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate

C16H26FN3O2 — CID 174576403

IUPAC[5-[2-(aminomethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate
SMILESCC(C)(CNc1cccc(F)c1CN)CC(C)(C)OC(N)=O
InChIInChI=1S/C16H26FN3O2/c1-15(2,9-16(3,4)22-14(19)21)10-20-13-7-5-6-12(17)11(13)8-18/h5-7,20H,8-10,18H2,1-4H3,(H2,19,21)
InChIKeyCHXDYDWUKQLRCP-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.99
Rot. Bonds7

About [5-[2-(aminomethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate

[5-[2-(aminomethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate (PubChem CID 174576403) has the molecular formula C16H26FN3O2 and a molecular weight of 311.40 g/mol. Its IUPAC name is [5-[2-(aminomethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate.

Molecular Properties

Compound Name[5-[2-(aminomethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate
PubChem CID174576403
Molecular FormulaC16H26FN3O2
Molecular Weight311.40 g/mol
Exact Mass311.20
IUPAC Name[5-[2-(aminomethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate
SMILESCC(C)(CNc1cccc(F)c1CN)CC(C)(C)OC(N)=O
InChIInChI=1S/C16H26FN3O2/c1-15(2,9-16(3,4)22-14(19)21)10-20-13-7-5-6-12(17)11(13)8-18/h5-7,20H,8-10,18H2,1-4H3,(H2,19,21)
InChIKeyCHXDYDWUKQLRCP-UHFFFAOYSA-N
XLogP2.99
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(aminomethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate?
The IUPAC name of [5-[2-(aminomethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate (CID 174576403) is [5-[2-(aminomethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate.
What is the SMILES notation for [5-[2-(aminomethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate?
The canonical SMILES for [5-[2-(aminomethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate is CC(C)(CNc1cccc(F)c1CN)CC(C)(C)OC(N)=O.
What is the InChIKey of [5-[2-(aminomethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate?
The InChIKey is CHXDYDWUKQLRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O2/c1-15(2,9-16(3,4)22-14(19)21)10-20-13-7-5-6-12(17)11(13)8-18/h5-7,20H,8-10,18H2,1-4H3,(H2,19,21).
What are the key properties of [5-[2-(aminomethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate?
[5-[2-(aminomethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate has a molecular weight of 311.40 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(aminomethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate is sourced from PubChem (CID 174576403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).