tert-butyl N-[3-[[(3-aminoquinolin-4-yl)amino]methyl]phenyl]carbamate

C21H24N4O2 — CID 164926469

IUPACtert-butyl N-[3-[[(3-aminoquinolin-4-yl)amino]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(CNc2c(N)cnc3ccccc23)c1
InChIInChI=1S/C21H24N4O2/c1-21(2,3)27-20(26)25-15-8-6-7-14(11-15)12-24-19-16-9-4-5-10-18(16)23-13-17(19)22/h4-11,13H,12,22H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyRNFZLRWAOMCYOU-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.78
Rot. Bonds4

About tert-butyl N-[3-[[(3-aminoquinolin-4-yl)amino]methyl]phenyl]carbamate

tert-butyl N-[3-[[(3-aminoquinolin-4-yl)amino]methyl]phenyl]carbamate (PubChem CID 164926469) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is tert-butyl N-[3-[[(3-aminoquinolin-4-yl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(3-aminoquinolin-4-yl)amino]methyl]phenyl]carbamate
PubChem CID164926469
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Nametert-butyl N-[3-[[(3-aminoquinolin-4-yl)amino]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(CNc2c(N)cnc3ccccc23)c1
InChIInChI=1S/C21H24N4O2/c1-21(2,3)27-20(26)25-15-8-6-7-14(11-15)12-24-19-16-9-4-5-10-18(16)23-13-17(19)22/h4-11,13H,12,22H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyRNFZLRWAOMCYOU-UHFFFAOYSA-N
XLogP4.78
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[(3-aminoquinolin-4-yl)amino]propyl]carbamate
CID 66958404
tert-butyl N-[4-[[[3-(pentanoylamino)quinolin-4-yl]amino]methyl]phenyl]carbamate
CID 164926450
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
[3-[[(3-nitroquinolin-4-yl)amino]methyl]phenyl]carbamic acid
CID 174160363
tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate
CID 107239870
tert-butyl 2-amino-5-[(3-aminoquinolin-4-yl)amino]pentanoate
CID 171035159
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl N-[[4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]phenyl]methyl]carbamate
CID 164524704
tert-butyl N-[3-(3,3-dimethylbutyl)phenyl]carbamate
CID 139689119
tert-butyl N-[2-oxo-2-[3-[[(2-phenylacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108918347
tert-butyl N-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]carbamate
CID 75393116

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(3-aminoquinolin-4-yl)amino]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(3-aminoquinolin-4-yl)amino]methyl]phenyl]carbamate (CID 164926469) is tert-butyl N-[3-[[(3-aminoquinolin-4-yl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(3-aminoquinolin-4-yl)amino]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(3-aminoquinolin-4-yl)amino]methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(CNc2c(N)cnc3ccccc23)c1.
What is the InChIKey of tert-butyl N-[3-[[(3-aminoquinolin-4-yl)amino]methyl]phenyl]carbamate?
The InChIKey is RNFZLRWAOMCYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-21(2,3)27-20(26)25-15-8-6-7-14(11-15)12-24-19-16-9-4-5-10-18(16)23-13-17(19)22/h4-11,13H,12,22H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of tert-butyl N-[3-[[(3-aminoquinolin-4-yl)amino]methyl]phenyl]carbamate?
tert-butyl N-[3-[[(3-aminoquinolin-4-yl)amino]methyl]phenyl]carbamate has a molecular weight of 364.45 g/mol, XLogP of 4.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(3-aminoquinolin-4-yl)amino]methyl]phenyl]carbamate is sourced from PubChem (CID 164926469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).