N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-4-fluoro-3-methoxyaniline

C16H25FN2O — CID 106663283

IUPACN-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-4-fluoro-3-methoxyaniline
SMILESCOc1cc(NC2(CN)CC(C)(C)CC2C)ccc1F
InChIInChI=1S/C16H25FN2O/c1-11-8-15(2,3)9-16(11,10-18)19-12-5-6-13(17)14(7-12)20-4/h5-7,11,19H,8-10,18H2,1-4H3
InChIKeyYRBMWOMKRXGFQK-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.40
Rot. Bonds4

About N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-4-fluoro-3-methoxyaniline

N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-4-fluoro-3-methoxyaniline (PubChem CID 106663283) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-4-fluoro-3-methoxyaniline.

Molecular Properties

Compound NameN-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-4-fluoro-3-methoxyaniline
PubChem CID106663283
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC NameN-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-4-fluoro-3-methoxyaniline
SMILESCOc1cc(NC2(CN)CC(C)(C)CC2C)ccc1F
InChIInChI=1S/C16H25FN2O/c1-11-8-15(2,3)9-16(11,10-18)19-12-5-6-13(17)14(7-12)20-4/h5-7,11,19H,8-10,18H2,1-4H3
InChIKeyYRBMWOMKRXGFQK-UHFFFAOYSA-N
XLogP3.40
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-4-fluoro-3-methoxyaniline?
The IUPAC name of N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-4-fluoro-3-methoxyaniline (CID 106663283) is N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-4-fluoro-3-methoxyaniline.
What is the SMILES notation for N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-4-fluoro-3-methoxyaniline?
The canonical SMILES for N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-4-fluoro-3-methoxyaniline is COc1cc(NC2(CN)CC(C)(C)CC2C)ccc1F.
What is the InChIKey of N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-4-fluoro-3-methoxyaniline?
The InChIKey is YRBMWOMKRXGFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-11-8-15(2,3)9-16(11,10-18)19-12-5-6-13(17)14(7-12)20-4/h5-7,11,19H,8-10,18H2,1-4H3.
What are the key properties of N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-4-fluoro-3-methoxyaniline?
N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-4-fluoro-3-methoxyaniline has a molecular weight of 280.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-2,4,4-trimethylcyclopentyl]-4-fluoro-3-methoxyaniline is sourced from PubChem (CID 106663283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).