3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine

C12H18N2O3 — CID 170865540

IUPAC3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine
SMILESCOc1cc([N+](=O)[O-])ccc1CCCN(C)C
InChIInChI=1S/C12H18N2O3/c1-13(2)8-4-5-10-6-7-11(14(15)16)9-12(10)17-3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyHAKFCHBBSLESNN-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.10
Rot. Bonds6

About 3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine

3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine (PubChem CID 170865540) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine
PubChem CID170865540
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine
SMILESCOc1cc([N+](=O)[O-])ccc1CCCN(C)C
InChIInChI=1S/C12H18N2O3/c1-13(2)8-4-5-10-6-7-11(14(15)16)9-12(10)17-3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyHAKFCHBBSLESNN-UHFFFAOYSA-N
XLogP2.10
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;2-(2-methoxy-4-nitrophenyl)ethanamine
CID 19827481
3-(2-methoxy-4-nitrophenyl)propanoic acid
CID 163661297
1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene
CID 57080324
4-[3-(dimethylamino)propyl]-3-methoxyphenol
CID 170865239
sodium 5-[3-(dimethylamino)propyl]-2-methoxy-4-nitrophenolate
CID 170865392
4-[3-(dimethylamino)propyl]-N,N-diethyl-3-methoxyaniline
CID 170865901
(2-methoxy-4-nitrophenyl)methyl N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]-N-methylcarbamate
CID 10696111
N-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783869
2-(2-bromo-5-nitrophenoxy)-N,N-dimethylethanamine
CID 18980113
1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
CID 57421477
methyl (2R)-2-amino-3-(2-methoxy-4-nitrophenyl)propanoate
CID 171238011
2-methoxy-4-nitrobenzenethiol
CID 22148741

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine (CID 170865540) is 3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine is COc1cc([N+](=O)[O-])ccc1CCCN(C)C.
What is the InChIKey of 3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine?
The InChIKey is HAKFCHBBSLESNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-13(2)8-4-5-10-6-7-11(14(15)16)9-12(10)17-3/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine?
3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine has a molecular weight of 238.29 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 170865540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).