tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate

C13H22N4O2 — CID 166772321

IUPACtert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CN(N)N)cc1
InChIInChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)16-8-10-4-6-11(7-5-10)9-17(14)15/h4-7H,8-9,14-15H2,1-3H3,(H,16,18)
InChIKeyVNIAHLYVWSXNEM-UHFFFAOYSA-N
MW266.35 g/mol
LogP1.26
Rot. Bonds4

About tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate (PubChem CID 166772321) has the molecular formula C13H22N4O2 and a molecular weight of 266.35 g/mol. Its IUPAC name is tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate
PubChem CID166772321
Molecular FormulaC13H22N4O2
Molecular Weight266.35 g/mol
Exact Mass266.17
IUPAC Nametert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CN(N)N)cc1
InChIInChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)16-8-10-4-6-11(7-5-10)9-17(14)15/h4-7H,8-9,14-15H2,1-3H3,(H,16,18)
InChIKeyVNIAHLYVWSXNEM-UHFFFAOYSA-N
XLogP1.26
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 15408661
tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate
CID 142539793
tert-butyl N-[[4-(3-hydrazinylpropyl)phenyl]methyl]carbamate
CID 142209832
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate
CID 95974235
methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium
CID 87107169
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
CID 131850271
tert-butyl N-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]carbamate
CID 54547080

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate (CID 166772321) is tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(CN(N)N)cc1.
What is the InChIKey of tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate?
The InChIKey is VNIAHLYVWSXNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)16-8-10-4-6-11(7-5-10)9-17(14)15/h4-7H,8-9,14-15H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate has a molecular weight of 266.35 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 166772321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).