2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate

C19H28N4O2 — CID 159590689

IUPAC2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccccc1N.NCc1ccccc1N
InChIInChI=1S/C12H18N2O2.C7H10N2/c1-12(2,3)16-11(15)14-8-9-6-4-5-7-10(9)13;8-5-6-3-1-2-4-7(6)9/h4-7H,8,13H2,1-3H3,(H,14,15);1-4H,5,8-9H2
InChIKeyMKEWRBCIJOXGQR-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.02
Rot. Bonds3

About 2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate

2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate (PubChem CID 159590689) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate.

Molecular Properties

Compound Name2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate
PubChem CID159590689
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccccc1N.NCc1ccccc1N
InChIInChI=1S/C12H18N2O2.C7H10N2/c1-12(2,3)16-11(15)14-8-9-6-4-5-7-10(9)13;8-5-6-3-1-2-4-7(6)9/h4-7H,8,13H2,1-3H3,(H,14,15);1-4H,5,8-9H2
InChIKeyMKEWRBCIJOXGQR-UHFFFAOYSA-N
XLogP3.02
TPSA116.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
tert-butyl N-[1-[(2-aminophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 107249937
tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
CID 107248645
tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate
CID 107239870
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 170591077
tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 171666541
tert-butyl N-[[2-(2-oxohexyl)phenyl]methyl]carbamate
CID 165353198
tert-butyl N-[2-[2-[3-(2-aminophenyl)propoxy]ethoxy]ethyl]carbamate
CID 159047578
tert-butyl N-[2-[[2-(2-hydroxyphenyl)acetyl]amino]ethyl]carbamate
CID 52859596
tert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate
CID 107247229
tert-butyl N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]carbamate
CID 107248664

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate?
The IUPAC name of 2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate (CID 159590689) is 2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate.
What is the SMILES notation for 2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate?
The canonical SMILES for 2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1ccccc1N.NCc1ccccc1N.
What is the InChIKey of 2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate?
The InChIKey is MKEWRBCIJOXGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.C7H10N2/c1-12(2,3)16-11(15)14-8-9-6-4-5-7-10(9)13;8-5-6-3-1-2-4-7(6)9/h4-7H,8,13H2,1-3H3,(H,14,15);1-4H,5,8-9H2.
What are the key properties of 2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate?
2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate has a molecular weight of 344.46 g/mol, XLogP of 3.02, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate is sourced from PubChem (CID 159590689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).