methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium

C14H22N2O2 — CID 87107169

IUPACmethanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium
SMILES[CH2-][NH2+]Cc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)16-10-12-7-5-11(6-8-12)9-15-4/h5-8H,4,9-10,15H2,1-3H3,(H,16,17)
InChIKeySMZBDBPHBBULJC-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.57
Rot. Bonds4

About methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium

methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium (PubChem CID 87107169) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium.

Molecular Properties

Compound Namemethanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium
PubChem CID87107169
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Namemethanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium
SMILES[CH2-][NH2+]Cc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)16-10-12-7-5-11(6-8-12)9-15-4/h5-8H,4,9-10,15H2,1-3H3,(H,16,17)
InChIKeySMZBDBPHBBULJC-UHFFFAOYSA-N
XLogP1.57
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate
CID 95974235
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate
CID 166772321
tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
CID 131850271
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen
CID 143920464
tert-butyl N-[[4-(3-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539735
tert-butyl N-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]methyl]carbamate
CID 58495494
2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid
CID 107244230

Frequently Asked Questions

What is the IUPAC name of methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium?
The IUPAC name of methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium (CID 87107169) is methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium.
What is the SMILES notation for methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium?
The canonical SMILES for methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium is [CH2-][NH2+]Cc1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium?
The InChIKey is SMZBDBPHBBULJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)16-10-12-7-5-11(6-8-12)9-15-4/h5-8H,4,9-10,15H2,1-3H3,(H,16,17).
What are the key properties of methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium?
methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium has a molecular weight of 250.34 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium is sourced from PubChem (CID 87107169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).