N-methyl-1-(3-nitrophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]methanamine

C18H22N2O3 — CID 112841430

IUPACN-methyl-1-(3-nitrophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]methanamine
SMILESCC(C)Oc1cccc(CN(C)Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H22N2O3/c1-14(2)23-18-9-5-7-16(11-18)13-19(3)12-15-6-4-8-17(10-15)20(21)22/h4-11,14H,12-13H2,1-3H3
InChIKeyNRMHEFOCJIICER-UHFFFAOYSA-N
MW314.39 g/mol
LogP4.01
Rot. Bonds7

About N-methyl-1-(3-nitrophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]methanamine

N-methyl-1-(3-nitrophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]methanamine (PubChem CID 112841430) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-methyl-1-(3-nitrophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-(3-nitrophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]methanamine
PubChem CID112841430
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC NameN-methyl-1-(3-nitrophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]methanamine
SMILESCC(C)Oc1cccc(CN(C)Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H22N2O3/c1-14(2)23-18-9-5-7-16(11-18)13-19(3)12-15-6-4-8-17(10-15)20(21)22/h4-11,14H,12-13H2,1-3H3
InChIKeyNRMHEFOCJIICER-UHFFFAOYSA-N
XLogP4.01
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.01
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

(1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine
CID 27119840
(2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-(3-nitrophenoxy)propanamide
CID 8609346
2-methoxy-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 112685838
2-methyl-1-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]propan-2-ol
CID 111336303
2-amino-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54871470
2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54875128
2-methyl-N-(2-methylpropyl)-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 52525630
(2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide
CID 2656706
2-amino-N,3-dimethyl-N-[(3-nitrophenyl)methyl]pentanamide
CID 60944611
1-[propan-2-yl-[(3-propan-2-yloxyphenyl)methyl]amino]propan-2-ol
CID 111107920
N-ethyl-1-(3-methoxyphenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 60508907
3-[[3-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)propanamide
CID 47550721

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-nitrophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]methanamine?
The IUPAC name of N-methyl-1-(3-nitrophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]methanamine (CID 112841430) is N-methyl-1-(3-nitrophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]methanamine.
What is the SMILES notation for N-methyl-1-(3-nitrophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]methanamine?
The canonical SMILES for N-methyl-1-(3-nitrophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]methanamine is CC(C)Oc1cccc(CN(C)Cc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-methyl-1-(3-nitrophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]methanamine?
The InChIKey is NRMHEFOCJIICER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-14(2)23-18-9-5-7-16(11-18)13-19(3)12-15-6-4-8-17(10-15)20(21)22/h4-11,14H,12-13H2,1-3H3.
What are the key properties of N-methyl-1-(3-nitrophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]methanamine?
N-methyl-1-(3-nitrophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]methanamine has a molecular weight of 314.39 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-nitrophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]methanamine is sourced from PubChem (CID 112841430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).