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

C12H18N2O3 — CID 170865199

IUPAC3-(3-methoxy-2-nitrophenyl)-N,N-dimethylpropan-1-amine
SMILESCOc1cccc(CCCN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-13(2)9-5-7-10-6-4-8-11(17-3)12(10)14(15)16/h4,6,8H,5,7,9H2,1-3H3
InChIKeyYZAYZYDGLIDBQY-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.10
Rot. Bonds6

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

3-(3-methoxy-2-nitrophenyl)-N,N-dimethylpropan-1-amine (PubChem CID 170865199) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-(3-methoxy-2-nitrophenyl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(3-methoxy-2-nitrophenyl)-N,N-dimethylpropan-1-amine
PubChem CID170865199
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-(3-methoxy-2-nitrophenyl)-N,N-dimethylpropan-1-amine
SMILESCOc1cccc(CCCN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-13(2)9-5-7-10-6-4-8-11(17-3)12(10)14(15)16/h4,6,8H,5,7,9H2,1-3H3
InChIKeyYZAYZYDGLIDBQY-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

3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine
CID 170865540
3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-N,N-dimethylpropan-1-amine
CID 170866694
sodium 5-[3-(dimethylamino)propyl]-2-methoxy-4-nitrophenolate
CID 170865392
3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine
CID 170866225
[2-(3-methoxy-2-nitrophenoxy)phenyl]methanol
CID 107713464
(2-nitro-3-pentadecylphenyl) pentadecanoate
CID 102468328
1-ethyl-2-nitro-3-pentylbenzene
CID 139904713
N,N-diethyl-2-(3-methoxy-2-nitrophenoxy)ethanamine
CID 142721434
2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile
CID 53447012
3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline
CID 80871733
N'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102995642
3-[2-methoxy-3-(trifluoromethyl)phenyl]-N,N-dimethylpropan-1-amine
CID 170865770

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-2-nitrophenyl)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(3-methoxy-2-nitrophenyl)-N,N-dimethylpropan-1-amine (CID 170865199) is 3-(3-methoxy-2-nitrophenyl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(3-methoxy-2-nitrophenyl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(3-methoxy-2-nitrophenyl)-N,N-dimethylpropan-1-amine is COc1cccc(CCCN(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-methoxy-2-nitrophenyl)-N,N-dimethylpropan-1-amine?
The InChIKey is YZAYZYDGLIDBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-13(2)9-5-7-10-6-4-8-11(17-3)12(10)14(15)16/h4,6,8H,5,7,9H2,1-3H3.
What are the key properties of 3-(3-methoxy-2-nitrophenyl)-N,N-dimethylpropan-1-amine?
3-(3-methoxy-2-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-(3-methoxy-2-nitrophenyl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 170865199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).