tert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate

C17H28FN3O2 — CID 107442927

IUPACtert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate
SMILESCC(C)C(CN)CNc1cc(NC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C17H28FN3O2/c1-11(2)12(9-19)10-20-15-8-13(6-7-14(15)18)21-16(22)23-17(3,4)5/h6-8,11-12,20H,9-10,19H2,1-5H3,(H,21,22)
InChIKeyQRFWMVSACZBIEE-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.82
Rot. Bonds6

About tert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate

tert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate (PubChem CID 107442927) has the molecular formula C17H28FN3O2 and a molecular weight of 325.43 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate
PubChem CID107442927
Molecular FormulaC17H28FN3O2
Molecular Weight325.43 g/mol
Exact Mass325.22
IUPAC Nametert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate
SMILESCC(C)C(CN)CNc1cc(NC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C17H28FN3O2/c1-11(2)12(9-19)10-20-15-8-13(6-7-14(15)18)21-16(22)23-17(3,4)5/h6-8,11-12,20H,9-10,19H2,1-5H3,(H,21,22)
InChIKeyQRFWMVSACZBIEE-UHFFFAOYSA-N
XLogP3.82
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzoic acid
CID 107441688
3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzamide
CID 107441566
methyl N-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]carbamate
CID 107441699
tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate
CID 107241007
tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate
CID 107240932
tert-butyl N-[2-fluoro-5-[(3-methoxy-2-methylpropyl)amino]phenyl]carbamate
CID 107240693
tert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate
CID 107241046
tert-butyl N-[4-fluoro-3-(thiophen-2-ylmethylamino)phenyl]carbamate
CID 107241001
tert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate
CID 107241037
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
tert-butyl N-[3-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-fluorophenyl]carbamate
CID 78861114
tert-butyl N-[4-fluoro-3-[(3-methylfuran-2-yl)methylamino]phenyl]carbamate
CID 107241015

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate (CID 107442927) is tert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate is CC(C)C(CN)CNc1cc(NC(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of tert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate?
The InChIKey is QRFWMVSACZBIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O2/c1-11(2)12(9-19)10-20-15-8-13(6-7-14(15)18)21-16(22)23-17(3,4)5/h6-8,11-12,20H,9-10,19H2,1-5H3,(H,21,22).
What are the key properties of tert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate?
tert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate has a molecular weight of 325.43 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate is sourced from PubChem (CID 107442927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).