tert-butyl N-[3-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]anilino]phenyl]carbamate

C24H36N4O2 — CID 126737371

IUPACtert-butyl N-[3-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]anilino]phenyl]carbamate
SMILESC[C@H](NCc1ccc(Nc2cccc(NC(=O)OC(C)(C)C)c2)c(N)c1)C(C)(C)C
InChIInChI=1S/C24H36N4O2/c1-16(23(2,3)4)26-15-17-11-12-21(20(25)13-17)27-18-9-8-10-19(14-18)28-22(29)30-24(5,6)7/h8-14,16,26-27H,15,25H2,1-7H3,(H,28,29)/t16-/m0/s1
InChIKeyCNMKYNWYKOLEBU-INIZCTEOSA-N
MW412.58 g/mol
LogP5.88
Rot. Bonds6

About tert-butyl N-[3-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]anilino]phenyl]carbamate

tert-butyl N-[3-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]anilino]phenyl]carbamate (PubChem CID 126737371) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is tert-butyl N-[3-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]anilino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]anilino]phenyl]carbamate
PubChem CID126737371
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC Nametert-butyl N-[3-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]anilino]phenyl]carbamate
SMILESC[C@H](NCc1ccc(Nc2cccc(NC(=O)OC(C)(C)C)c2)c(N)c1)C(C)(C)C
InChIInChI=1S/C24H36N4O2/c1-16(23(2,3)4)26-15-17-11-12-21(20(25)13-17)27-18-9-8-10-19(14-18)28-22(29)30-24(5,6)7/h8-14,16,26-27H,15,25H2,1-7H3,(H,28,29)/t16-/m0/s1
InChIKeyCNMKYNWYKOLEBU-INIZCTEOSA-N
XLogP5.88
TPSA88.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]anilino]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate
CID 129052010
tert-butyl N-[3-(2-amino-4-methylanilino)phenyl]carbamate
CID 118119863
tert-butyl N-[3-[[[(1R)-1-cyclopropylethyl]amino]methyl]phenyl]carbamate
CID 97307154
tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate
CID 107239870
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
CID 90378489
methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate
CID 107239586
tert-butyl N-[3-[4-(aminomethyl)phenyl]phenyl]carbamate
CID 59206790
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
methyl 3-methyl-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]butanoate
CID 101206651
tert-butyl N-[3-[[(3-aminoquinolin-4-yl)amino]methyl]phenyl]carbamate
CID 164926469

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]anilino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]anilino]phenyl]carbamate (CID 126737371) is tert-butyl N-[3-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]anilino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]anilino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]anilino]phenyl]carbamate is C[C@H](NCc1ccc(Nc2cccc(NC(=O)OC(C)(C)C)c2)c(N)c1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]anilino]phenyl]carbamate?
The InChIKey is CNMKYNWYKOLEBU-INIZCTEOSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-16(23(2,3)4)26-15-17-11-12-21(20(25)13-17)27-18-9-8-10-19(14-18)28-22(29)30-24(5,6)7/h8-14,16,26-27H,15,25H2,1-7H3,(H,28,29)/t16-/m0/s1.
What are the key properties of tert-butyl N-[3-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]anilino]phenyl]carbamate?
tert-butyl N-[3-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]anilino]phenyl]carbamate has a molecular weight of 412.58 g/mol, XLogP of 5.88, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]anilino]phenyl]carbamate is sourced from PubChem (CID 126737371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).