1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea

C13H20N4O3 — CID 83120900

IUPAC1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea
SMILESCc1c(CNCCNC(=O)N(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-10-11(5-4-6-12(10)17(19)20)9-14-7-8-15-13(18)16(2)3/h4-6,14H,7-9H2,1-3H3,(H,15,18)
InChIKeyBEJRTDYYRBMMMR-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.26
Rot. Bonds6

About 1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea

1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea (PubChem CID 83120900) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea
PubChem CID83120900
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea
SMILESCc1c(CNCCNC(=O)N(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-10-11(5-4-6-12(10)17(19)20)9-14-7-8-15-13(18)16(2)3/h4-6,14H,7-9H2,1-3H3,(H,15,18)
InChIKeyBEJRTDYYRBMMMR-UHFFFAOYSA-N
XLogP1.26
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 115586544
2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 43591038
N-[(2-methyl-3-nitrophenyl)methyl]-2-thiophen-2-ylethanamine
CID 43509008
N-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 103114868
N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760132
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol
CID 106309658
3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116397

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea (CID 83120900) is 1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea is Cc1c(CNCCNC(=O)N(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea?
The InChIKey is BEJRTDYYRBMMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-10-11(5-4-6-12(10)17(19)20)9-14-7-8-15-13(18)16(2)3/h4-6,14H,7-9H2,1-3H3,(H,15,18).
What are the key properties of 1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea?
1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea has a molecular weight of 280.33 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea is sourced from PubChem (CID 83120900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).