methyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate

C12H18N2O2 — CID 43460059

IUPACmethyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
SMILESCOC(=O)N(Cc1ccc(N)cc1)C(C)C
InChIInChI=1S/C12H18N2O2/c1-9(2)14(12(15)16-3)8-10-4-6-11(13)7-5-10/h4-7,9H,8,13H2,1-3H3
InChIKeyWNDNDIYDNPGTRX-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.25
Rot. Bonds3

About methyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate

methyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate (PubChem CID 43460059) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is methyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Namemethyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
PubChem CID43460059
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namemethyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
SMILESCOC(=O)N(Cc1ccc(N)cc1)C(C)C
InChIInChI=1S/C12H18N2O2/c1-9(2)14(12(15)16-3)8-10-4-6-11(13)7-5-10/h4-7,9H,8,13H2,1-3H3
InChIKeyWNDNDIYDNPGTRX-UHFFFAOYSA-N
XLogP2.25
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 23506958
N-[(4-aminophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide
CID 43384017
3-[(4-aminophenyl)methyl-(1-methoxy-1-oxopropan-2-yl)amino]-3-oxopropanoic acid
CID 70484235
4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 59540436
N-[(4-aminophenyl)methyl]-N-propan-2-ylcyclohexanecarboxamide
CID 43460030
N-[(4-aminophenyl)methyl]-4-methyl-N-propan-2-ylthiophene-3-carboxamide
CID 79802131
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
methyl 2-[(4-aminophenyl)methyl-propylsulfamoyl]propanoate
CID 61458868
methyl N-methyl-N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 115190583
2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-(2-methylpropyl)acetamide
CID 43460081
N-[(4-aminophenyl)methyl]-5-bromo-N-propan-2-ylthiophene-3-carboxamide
CID 107959329
2-[(4-aminophenyl)methyl-ethylamino]-N-butylpropanamide
CID 43458901

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate?
The IUPAC name of methyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate (CID 43460059) is methyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for methyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for methyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate is COC(=O)N(Cc1ccc(N)cc1)C(C)C.
What is the InChIKey of methyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate?
The InChIKey is WNDNDIYDNPGTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9(2)14(12(15)16-3)8-10-4-6-11(13)7-5-10/h4-7,9H,8,13H2,1-3H3.
What are the key properties of methyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate?
methyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate has a molecular weight of 222.29 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 43460059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).