tert-butyl N-[3-(2-amino-4-methylanilino)phenyl]carbamate

C18H23N3O2 — CID 118119863

IUPACtert-butyl N-[3-(2-amino-4-methylanilino)phenyl]carbamate
SMILESCc1ccc(Nc2cccc(NC(=O)OC(C)(C)C)c2)c(N)c1
InChIInChI=1S/C18H23N3O2/c1-12-8-9-16(15(19)10-12)20-13-6-5-7-14(11-13)21-17(22)23-18(2,3)4/h5-11,20H,19H2,1-4H3,(H,21,22)
InChIKeyMGFIFCHAOSZZIC-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.67
Rot. Bonds3

About tert-butyl N-[3-(2-amino-4-methylanilino)phenyl]carbamate

tert-butyl N-[3-(2-amino-4-methylanilino)phenyl]carbamate (PubChem CID 118119863) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl N-[3-(2-amino-4-methylanilino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-amino-4-methylanilino)phenyl]carbamate
PubChem CID118119863
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nametert-butyl N-[3-(2-amino-4-methylanilino)phenyl]carbamate
SMILESCc1ccc(Nc2cccc(NC(=O)OC(C)(C)C)c2)c(N)c1
InChIInChI=1S/C18H23N3O2/c1-12-8-9-16(15(19)10-12)20-13-6-5-7-14(11-13)21-17(22)23-18(2,3)4/h5-11,20H,19H2,1-4H3,(H,21,22)
InChIKeyMGFIFCHAOSZZIC-UHFFFAOYSA-N
XLogP4.67
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate
CID 129052010
tert-butyl N-[3-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]anilino]phenyl]carbamate
CID 126737371
tert-butyl N-[3-[(2,4-dimethylphenyl)carbamoyl]phenyl]carbamate
CID 7667817
tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
CID 90378489
tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate
CID 107239870
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-(3-sulfanylphenyl)carbamate
CID 11436060
tert-butyl N-[3-[hydroxy-(4-methylphenyl)methyl]phenyl]carbamate
CID 155571892
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-amino-4-methylanilino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-amino-4-methylanilino)phenyl]carbamate (CID 118119863) is tert-butyl N-[3-(2-amino-4-methylanilino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-amino-4-methylanilino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-amino-4-methylanilino)phenyl]carbamate is Cc1ccc(Nc2cccc(NC(=O)OC(C)(C)C)c2)c(N)c1.
What is the InChIKey of tert-butyl N-[3-(2-amino-4-methylanilino)phenyl]carbamate?
The InChIKey is MGFIFCHAOSZZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12-8-9-16(15(19)10-12)20-13-6-5-7-14(11-13)21-17(22)23-18(2,3)4/h5-11,20H,19H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[3-(2-amino-4-methylanilino)phenyl]carbamate?
tert-butyl N-[3-(2-amino-4-methylanilino)phenyl]carbamate has a molecular weight of 313.40 g/mol, XLogP of 4.67, 3 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-amino-4-methylanilino)phenyl]carbamate is sourced from PubChem (CID 118119863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).