4-(chloromethyl)-N-(1-cyclopropylethyl)-N-methyl-2-nitroaniline

C13H17ClN2O2 — CID 43569382

IUPAC4-(chloromethyl)-N-(1-cyclopropylethyl)-N-methyl-2-nitroaniline
SMILESCC(C1CC1)N(C)c1ccc(CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O2/c1-9(11-4-5-11)15(2)12-6-3-10(8-14)7-13(12)16(17)18/h3,6-7,9,11H,4-5,8H2,1-2H3
InChIKeyVVLLTGHDWJIICX-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.57
Rot. Bonds5

About 4-(chloromethyl)-N-(1-cyclopropylethyl)-N-methyl-2-nitroaniline

4-(chloromethyl)-N-(1-cyclopropylethyl)-N-methyl-2-nitroaniline (PubChem CID 43569382) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(1-cyclopropylethyl)-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-(chloromethyl)-N-(1-cyclopropylethyl)-N-methyl-2-nitroaniline
PubChem CID43569382
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name4-(chloromethyl)-N-(1-cyclopropylethyl)-N-methyl-2-nitroaniline
SMILESCC(C1CC1)N(C)c1ccc(CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O2/c1-9(11-4-5-11)15(2)12-6-3-10(8-14)7-13(12)16(17)18/h3,6-7,9,11H,4-5,8H2,1-2H3
InChIKeyVVLLTGHDWJIICX-UHFFFAOYSA-N
XLogP3.57
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

4-[1-cyclopropylethyl(methyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76935425
2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline
CID 107080402
N,N-dibutyl-4-(chloromethyl)-2-nitroaniline
CID 28983406
4-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79850563
4-[[1-cyclopropylethyl(methyl)amino]methyl]-2-nitro-N-propylaniline
CID 62183109
1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine
CID 113418081
4-(chloromethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 63540665
4-(bromomethyl)-N-(1-cyclopropylethyl)-N,2-dimethylaniline
CID 107080392
[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol
CID 28963539
[4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 54884212
1-[4-(chloromethyl)-2-nitrophenyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81475264
(1-methylimidazol-2-yl)-[4-[methyl-[1-(1-methylpiperidin-4-yl)ethyl]amino]-3-nitrophenyl]methanone
CID 75450406

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-(1-cyclopropylethyl)-N-methyl-2-nitroaniline?
The IUPAC name of 4-(chloromethyl)-N-(1-cyclopropylethyl)-N-methyl-2-nitroaniline (CID 43569382) is 4-(chloromethyl)-N-(1-cyclopropylethyl)-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-(chloromethyl)-N-(1-cyclopropylethyl)-N-methyl-2-nitroaniline?
The canonical SMILES for 4-(chloromethyl)-N-(1-cyclopropylethyl)-N-methyl-2-nitroaniline is CC(C1CC1)N(C)c1ccc(CCl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(chloromethyl)-N-(1-cyclopropylethyl)-N-methyl-2-nitroaniline?
The InChIKey is VVLLTGHDWJIICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-9(11-4-5-11)15(2)12-6-3-10(8-14)7-13(12)16(17)18/h3,6-7,9,11H,4-5,8H2,1-2H3.
What are the key properties of 4-(chloromethyl)-N-(1-cyclopropylethyl)-N-methyl-2-nitroaniline?
4-(chloromethyl)-N-(1-cyclopropylethyl)-N-methyl-2-nitroaniline has a molecular weight of 268.74 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(1-cyclopropylethyl)-N-methyl-2-nitroaniline is sourced from PubChem (CID 43569382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).