N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine

C14H21N3O3 — CID 62115529

IUPACN-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine
SMILESCN(C)CCOc1cc(CNC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-16(2)7-8-20-14-9-11(10-15-12-4-5-12)3-6-13(14)17(18)19/h3,6,9,12,15H,4-5,7-8,10H2,1-2H3
InChIKeyCYNHCAHCXQDVED-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.79
Rot. Bonds8

About N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine

N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine (PubChem CID 62115529) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine
PubChem CID62115529
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine
SMILESCN(C)CCOc1cc(CNC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-16(2)7-8-20-14-9-11(10-15-12-4-5-12)3-6-13(14)17(18)19/h3,6,9,12,15H,4-5,7-8,10H2,1-2H3
InChIKeyCYNHCAHCXQDVED-UHFFFAOYSA-N
XLogP1.79
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine
CID 55040963
N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 62114663
4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol
CID 62114489
N-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 62114665
N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 82927303
1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol
CID 62116065
N-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 62115707
N-[[4-(3-ethoxypropoxy)-3-nitrophenyl]methyl]cyclopropanamine
CID 65176724
N-[[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methyl]cyclopropanamine
CID 114524710
N-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine
CID 106449734
N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 63056015
methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
CID 113223309

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine (CID 62115529) is N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine is CN(C)CCOc1cc(CNC2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine?
The InChIKey is CYNHCAHCXQDVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-16(2)7-8-20-14-9-11(10-15-12-4-5-12)3-6-13(14)17(18)19/h3,6,9,12,15H,4-5,7-8,10H2,1-2H3.
What are the key properties of N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine?
N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine has a molecular weight of 279.34 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine is sourced from PubChem (CID 62115529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).