tert-butyl N-[(3-aminophenyl)methyl]-N-formylcarbamate

C13H18N2O3 — CID 145044979

IUPACtert-butyl N-[(3-aminophenyl)methyl]-N-formylcarbamate
SMILESCC(C)(C)OC(=O)N(C=O)Cc1cccc(N)c1
InChIInChI=1S/C13H18N2O3/c1-13(2,3)18-12(17)15(9-16)8-10-5-4-6-11(14)7-10/h4-7,9H,8,14H2,1-3H3
InChIKeyZTADOQGXBAIIQZ-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.16
Rot. Bonds3

About tert-butyl N-[(3-aminophenyl)methyl]-N-formylcarbamate

tert-butyl N-[(3-aminophenyl)methyl]-N-formylcarbamate (PubChem CID 145044979) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is tert-butyl N-[(3-aminophenyl)methyl]-N-formylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-aminophenyl)methyl]-N-formylcarbamate
PubChem CID145044979
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nametert-butyl N-[(3-aminophenyl)methyl]-N-formylcarbamate
SMILESCC(C)(C)OC(=O)N(C=O)Cc1cccc(N)c1
InChIInChI=1S/C13H18N2O3/c1-13(2,3)18-12(17)15(9-16)8-10-5-4-6-11(14)7-10/h4-7,9H,8,14H2,1-3H3
InChIKeyZTADOQGXBAIIQZ-UHFFFAOYSA-N
XLogP2.16
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate
CID 129253519
tert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
CID 69427895
tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate
CID 116686834
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747
3-(aminomethyl)aniline;tert-butyl formate
CID 174605074
tert-butyl N-benzyl-N-(4,4-dimethylpenta-1,2-dienyl)carbamate
CID 135024084
N-[(3-aminophenyl)methyl]-N-methylacetamide
CID 28819680
tert-butyl N-(3-aminophenyl)-N-(methylamino)carbamate
CID 175309099
methyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79624017
tert-butyl N-(3-oxopropyl)-N-[(3-phenoxyphenyl)methyl]carbamate
CID 156706671
[1-(3-aminophenyl)-2-methylpropan-2-yl]-tert-butylcarbamic acid
CID 66941433

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-aminophenyl)methyl]-N-formylcarbamate?
The IUPAC name of tert-butyl N-[(3-aminophenyl)methyl]-N-formylcarbamate (CID 145044979) is tert-butyl N-[(3-aminophenyl)methyl]-N-formylcarbamate.
What is the SMILES notation for tert-butyl N-[(3-aminophenyl)methyl]-N-formylcarbamate?
The canonical SMILES for tert-butyl N-[(3-aminophenyl)methyl]-N-formylcarbamate is CC(C)(C)OC(=O)N(C=O)Cc1cccc(N)c1.
What is the InChIKey of tert-butyl N-[(3-aminophenyl)methyl]-N-formylcarbamate?
The InChIKey is ZTADOQGXBAIIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,3)18-12(17)15(9-16)8-10-5-4-6-11(14)7-10/h4-7,9H,8,14H2,1-3H3.
What are the key properties of tert-butyl N-[(3-aminophenyl)methyl]-N-formylcarbamate?
tert-butyl N-[(3-aminophenyl)methyl]-N-formylcarbamate has a molecular weight of 250.30 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-aminophenyl)methyl]-N-formylcarbamate is sourced from PubChem (CID 145044979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).