2-propan-2-yloxyethyl N-[3-(aminomethyl)phenyl]carbamate

C13H20N2O3 — CID 43309334

IUPAC2-propan-2-yloxyethyl N-[3-(aminomethyl)phenyl]carbamate
SMILESCC(C)OCCOC(=O)Nc1cccc(CN)c1
InChIInChI=1S/C13H20N2O3/c1-10(2)17-6-7-18-13(16)15-12-5-3-4-11(8-12)9-14/h3-5,8,10H,6-7,9,14H2,1-2H3,(H,15,16)
InChIKeyUUUDKBXCEUQDSA-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.12
Rot. Bonds6

About 2-propan-2-yloxyethyl N-[3-(aminomethyl)phenyl]carbamate

2-propan-2-yloxyethyl N-[3-(aminomethyl)phenyl]carbamate (PubChem CID 43309334) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl N-[3-(aminomethyl)phenyl]carbamate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl N-[3-(aminomethyl)phenyl]carbamate
PubChem CID43309334
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-propan-2-yloxyethyl N-[3-(aminomethyl)phenyl]carbamate
SMILESCC(C)OCCOC(=O)Nc1cccc(CN)c1
InChIInChI=1S/C13H20N2O3/c1-10(2)17-6-7-18-13(16)15-12-5-3-4-11(8-12)9-14/h3-5,8,10H,6-7,9,14H2,1-2H3,(H,15,16)
InChIKeyUUUDKBXCEUQDSA-UHFFFAOYSA-N
XLogP2.12
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl N-[3-(aminomethyl)phenyl]carbamate
CID 43309364
N-[3-(aminomethyl)phenyl]-2-methylpropanamide
CID 16773966
2-amino-N-[3-(aminomethyl)phenyl]propanamide
CID 62070130
N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945
2-[(3-methylphenyl)carbamoyloxy]ethyl N-(3-methylphenyl)carbamate
CID 176596945
3-amino-N-[3-(propan-2-yloxymethyl)phenyl]propanamide
CID 119306277
3-amino-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]butanamide
CID 119754191
prop-2-enyl N-[3-(2-methylpropyl)phenyl]carbamate
CID 54220022
N-[3-(aminomethyl)phenyl]-2-methylsulfanylacetamide
CID 63254431
(2R)-2-amino-N-[3-(propan-2-yloxymethyl)phenyl]propanamide
CID 119306295
N-[3-(aminomethyl)phenyl]-2-butan-2-ylsulfinylpropanamide
CID 81328323
methyl N-[3-(2-aminooxyethyl)phenyl]carbamate
CID 117300253

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl N-[3-(aminomethyl)phenyl]carbamate?
The IUPAC name of 2-propan-2-yloxyethyl N-[3-(aminomethyl)phenyl]carbamate (CID 43309334) is 2-propan-2-yloxyethyl N-[3-(aminomethyl)phenyl]carbamate.
What is the SMILES notation for 2-propan-2-yloxyethyl N-[3-(aminomethyl)phenyl]carbamate?
The canonical SMILES for 2-propan-2-yloxyethyl N-[3-(aminomethyl)phenyl]carbamate is CC(C)OCCOC(=O)Nc1cccc(CN)c1.
What is the InChIKey of 2-propan-2-yloxyethyl N-[3-(aminomethyl)phenyl]carbamate?
The InChIKey is UUUDKBXCEUQDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10(2)17-6-7-18-13(16)15-12-5-3-4-11(8-12)9-14/h3-5,8,10H,6-7,9,14H2,1-2H3,(H,15,16).
What are the key properties of 2-propan-2-yloxyethyl N-[3-(aminomethyl)phenyl]carbamate?
2-propan-2-yloxyethyl N-[3-(aminomethyl)phenyl]carbamate has a molecular weight of 252.31 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl N-[3-(aminomethyl)phenyl]carbamate is sourced from PubChem (CID 43309334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).