N,N-dimethyl-2-[4-[2-(4-nitrophenyl)but-1-enyl]phenoxy]ethanamine

C20H24N2O3 — CID 155387299

IUPACN,N-dimethyl-2-[4-[2-(4-nitrophenyl)but-1-enyl]phenoxy]ethanamine
SMILESCCC(=Cc1ccc(OCCN(C)C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H24N2O3/c1-4-17(18-7-9-19(10-8-18)22(23)24)15-16-5-11-20(12-6-16)25-14-13-21(2)3/h5-12,15H,4,13-14H2,1-3H3
InChIKeyGRPVFBZGSVXVIO-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.49
Rot. Bonds8

About N,N-dimethyl-2-[4-[2-(4-nitrophenyl)but-1-enyl]phenoxy]ethanamine

N,N-dimethyl-2-[4-[2-(4-nitrophenyl)but-1-enyl]phenoxy]ethanamine (PubChem CID 155387299) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[2-(4-nitrophenyl)but-1-enyl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[2-(4-nitrophenyl)but-1-enyl]phenoxy]ethanamine
PubChem CID155387299
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC NameN,N-dimethyl-2-[4-[2-(4-nitrophenyl)but-1-enyl]phenoxy]ethanamine
SMILESCCC(=Cc1ccc(OCCN(C)C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H24N2O3/c1-4-17(18-7-9-19(10-8-18)22(23)24)15-16-5-11-20(12-6-16)25-14-13-21(2)3/h5-12,15H,4,13-14H2,1-3H3
InChIKeyGRPVFBZGSVXVIO-UHFFFAOYSA-N
XLogP4.49
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.49
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[4-[(E)-2-nitroethenyl]phenoxy]ethanamine
CID 55017611
2-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]butan-1-ol
CID 79334057
1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene
CID 139039273
(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 8828153
2-(dimethylamino)ethyl (Z)-3-(4-nitrophenyl)-2-phenylprop-2-enoate
CID 6857977
1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylurea
CID 19869522
methyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate
CID 2909872
acetyl 3-(4-nitrophenoxy)propanoate
CID 174384250
ethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane
CID 142971572
1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene
CID 55016500
N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
CID 19863387
3-(4-nitrophenoxy)propanoate
CID 6993075

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[2-(4-nitrophenyl)but-1-enyl]phenoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[2-(4-nitrophenyl)but-1-enyl]phenoxy]ethanamine (CID 155387299) is N,N-dimethyl-2-[4-[2-(4-nitrophenyl)but-1-enyl]phenoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[2-(4-nitrophenyl)but-1-enyl]phenoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[2-(4-nitrophenyl)but-1-enyl]phenoxy]ethanamine is CCC(=Cc1ccc(OCCN(C)C)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N,N-dimethyl-2-[4-[2-(4-nitrophenyl)but-1-enyl]phenoxy]ethanamine?
The InChIKey is GRPVFBZGSVXVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-4-17(18-7-9-19(10-8-18)22(23)24)15-16-5-11-20(12-6-16)25-14-13-21(2)3/h5-12,15H,4,13-14H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[4-[2-(4-nitrophenyl)but-1-enyl]phenoxy]ethanamine?
N,N-dimethyl-2-[4-[2-(4-nitrophenyl)but-1-enyl]phenoxy]ethanamine has a molecular weight of 340.42 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[2-(4-nitrophenyl)but-1-enyl]phenoxy]ethanamine is sourced from PubChem (CID 155387299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).