2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate

C12H17N3O4 — CID 83209828

IUPAC2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate
SMILESCc1ccc(C(C)NCCOC(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-8-3-4-10(7-11(8)15(17)18)9(2)14-5-6-19-12(13)16/h3-4,7,9,14H,5-6H2,1-2H3,(H2,13,16)
InChIKeyDOLPLVWGZUDWNY-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.65
Rot. Bonds6

About 2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate

2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate (PubChem CID 83209828) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate.

Molecular Properties

Compound Name2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate
PubChem CID83209828
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate
SMILESCc1ccc(C(C)NCCOC(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-8-3-4-10(7-11(8)15(17)18)9(2)14-5-6-19-12(13)16/h3-4,7,9,14H,5-6H2,1-2H3,(H2,13,16)
InChIKeyDOLPLVWGZUDWNY-UHFFFAOYSA-N
XLogP1.65
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 43200358
2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate
CID 83210126
methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate
CID 43200789
1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea
CID 83107937
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
CID 84598222
3-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butanamide
CID 106344594
2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol
CID 115359124
N-cyclopropyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propanamide
CID 79380363
1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 75483189
N-ethyl-N-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 103915670
1-methoxy-N-[1-(4-methyl-3-nitrophenyl)ethyl]propan-2-amine
CID 43200931
N-methoxy-1-(4-methyl-3-nitrophenyl)ethanamine
CID 82706496

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate?
The IUPAC name of 2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate (CID 83209828) is 2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate.
What is the SMILES notation for 2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate?
The canonical SMILES for 2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate is Cc1ccc(C(C)NCCOC(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate?
The InChIKey is DOLPLVWGZUDWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8-3-4-10(7-11(8)15(17)18)9(2)14-5-6-19-12(13)16/h3-4,7,9,14H,5-6H2,1-2H3,(H2,13,16).
What are the key properties of 2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate?
2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate has a molecular weight of 267.28 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate is sourced from PubChem (CID 83209828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).