2-methylpropyl N-[(3-aminophenyl)methyl]-N-methylcarbamate

C13H20N2O2 — CID 43457906

IUPAC2-methylpropyl N-[(3-aminophenyl)methyl]-N-methylcarbamate
SMILESCC(C)COC(=O)N(C)Cc1cccc(N)c1
InChIInChI=1S/C13H20N2O2/c1-10(2)9-17-13(16)15(3)8-11-5-4-6-12(14)7-11/h4-7,10H,8-9,14H2,1-3H3
InChIKeyQWUFCMZJEMPNAO-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.49
Rot. Bonds4

About 2-methylpropyl N-[(3-aminophenyl)methyl]-N-methylcarbamate

2-methylpropyl N-[(3-aminophenyl)methyl]-N-methylcarbamate (PubChem CID 43457906) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-methylpropyl N-[(3-aminophenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(3-aminophenyl)methyl]-N-methylcarbamate
PubChem CID43457906
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-methylpropyl N-[(3-aminophenyl)methyl]-N-methylcarbamate
SMILESCC(C)COC(=O)N(C)Cc1cccc(N)c1
InChIInChI=1S/C13H20N2O2/c1-10(2)9-17-13(16)15(3)8-11-5-4-6-12(14)7-11/h4-7,10H,8-9,14H2,1-3H3
InChIKeyQWUFCMZJEMPNAO-UHFFFAOYSA-N
XLogP2.49
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-aminophenyl)methyl]-N-methylacetamide
CID 28819680
N-[(3-aminophenyl)methyl]-N,3-dimethylbenzamide
CID 43457819
2-methylpropyl N-(3-aminophenyl)-N-ethylcarbamate
CID 63229674
2,5-bis[3-[(3-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]terephthalic acid
CID 69488098
N-[(3-aminophenyl)methyl]-3-fluoro-4-methoxy-N-methylbenzamide
CID 62057932
ethyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 60755647
2-methylpropyl 3-aminobenzoate
CID 15914844
N-[(3-aminophenyl)methyl]-2-chloro-N-methylbenzamide
CID 43457723
N-[(3-aminophenyl)methyl]-N-ethyl-3-methylbutanamide
CID 43459012
N-[(3-aminophenyl)methyl]-3-methoxy-N,4-dimethylbenzamide
CID 43457763
N-[(3-aminophenyl)methyl]-3-bromo-N,5-dimethylbenzamide
CID 104850560
3-amino-N-[(3-bromophenyl)methyl]-N-methylbenzamide
CID 54916014

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(3-aminophenyl)methyl]-N-methylcarbamate?
The IUPAC name of 2-methylpropyl N-[(3-aminophenyl)methyl]-N-methylcarbamate (CID 43457906) is 2-methylpropyl N-[(3-aminophenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for 2-methylpropyl N-[(3-aminophenyl)methyl]-N-methylcarbamate?
The canonical SMILES for 2-methylpropyl N-[(3-aminophenyl)methyl]-N-methylcarbamate is CC(C)COC(=O)N(C)Cc1cccc(N)c1.
What is the InChIKey of 2-methylpropyl N-[(3-aminophenyl)methyl]-N-methylcarbamate?
The InChIKey is QWUFCMZJEMPNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10(2)9-17-13(16)15(3)8-11-5-4-6-12(14)7-11/h4-7,10H,8-9,14H2,1-3H3.
What are the key properties of 2-methylpropyl N-[(3-aminophenyl)methyl]-N-methylcarbamate?
2-methylpropyl N-[(3-aminophenyl)methyl]-N-methylcarbamate has a molecular weight of 236.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(3-aminophenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 43457906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).