3-(aminomethyl)aniline;tert-butyl formate

C12H20N2O2 — CID 174605074

IUPAC3-(aminomethyl)aniline;tert-butyl formate
SMILESCC(C)(C)OC=O.NCc1cccc(N)c1
InChIInChI=1S/C7H10N2.C5H10O2/c8-5-6-2-1-3-7(9)4-6;1-5(2,3)7-4-6/h1-4H,5,8-9H2;4H,1-3H3
InChIKeyIYVSMZKPCLJSPD-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.69
Rot. Bonds2

About 3-(aminomethyl)aniline;tert-butyl formate

3-(aminomethyl)aniline;tert-butyl formate (PubChem CID 174605074) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(aminomethyl)aniline;tert-butyl formate.

Molecular Properties

Compound Name3-(aminomethyl)aniline;tert-butyl formate
PubChem CID174605074
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-(aminomethyl)aniline;tert-butyl formate
SMILESCC(C)(C)OC=O.NCc1cccc(N)c1
InChIInChI=1S/C7H10N2.C5H10O2/c8-5-6-2-1-3-7(9)4-6;1-5(2,3)7-4-6/h1-4H,5,8-9H2;4H,1-3H3
InChIKeyIYVSMZKPCLJSPD-UHFFFAOYSA-N
XLogP1.69
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
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

3-(aminomethyl)aniline;dihydrochloride
CID 23346995
tert-butyl N-[(3-aminophenyl)methyl]-N-formylcarbamate
CID 145044979
[3-(2-methoxy-2-methylpropyl)phenyl]methanamine
CID 117110763
[3-[(2-methylpropan-2-yl)oxy]phenyl]methanamine;hydrochloride
CID 126802306
3-(1,1-difluoroethoxymethyl)aniline
CID 68640561
tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate
CID 116686834
1-(3-aminophenyl)-4-tert-butylsulfonylbutan-2-one
CID 106736490
benzene;tert-butyl formate;hydrobromide;dihydrofluoride
CID 175237479
3-(2,2-dimethoxy-2-nitroethyl)aniline
CID 54259615
2,2-dimethylpropane;phenylmethanamine
CID 158787980
[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
(3-methylphenyl)methanamine;hydrochloride
CID 18670917

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)aniline;tert-butyl formate?
The IUPAC name of 3-(aminomethyl)aniline;tert-butyl formate (CID 174605074) is 3-(aminomethyl)aniline;tert-butyl formate.
What is the SMILES notation for 3-(aminomethyl)aniline;tert-butyl formate?
The canonical SMILES for 3-(aminomethyl)aniline;tert-butyl formate is CC(C)(C)OC=O.NCc1cccc(N)c1.
What is the InChIKey of 3-(aminomethyl)aniline;tert-butyl formate?
The InChIKey is IYVSMZKPCLJSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.C5H10O2/c8-5-6-2-1-3-7(9)4-6;1-5(2,3)7-4-6/h1-4H,5,8-9H2;4H,1-3H3.
What are the key properties of 3-(aminomethyl)aniline;tert-butyl formate?
3-(aminomethyl)aniline;tert-butyl formate has a molecular weight of 224.30 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)aniline;tert-butyl formate is sourced from PubChem (CID 174605074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).