N-[[4-[(Z)-3-bromoprop-2-enoxy]phenyl]methyl]-2-methyl-3-nitroaniline

C17H17BrN2O3 — CID 86586226

IUPACN-[[4-[(Z)-3-bromoprop-2-enoxy]phenyl]methyl]-2-methyl-3-nitroaniline
SMILESCc1c(NCc2ccc(OC/C=C\Br)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H17BrN2O3/c1-13-16(4-2-5-17(13)20(21)22)19-12-14-6-8-15(9-7-14)23-11-3-10-18/h2-10,19H,11-12H2,1H3/b10-3-
InChIKeyDDGXIMUGORTHAK-KMKOMSMNSA-N
MW377.24 g/mol
LogP4.80
Rot. Bonds7

About N-[[4-[(Z)-3-bromoprop-2-enoxy]phenyl]methyl]-2-methyl-3-nitroaniline

N-[[4-[(Z)-3-bromoprop-2-enoxy]phenyl]methyl]-2-methyl-3-nitroaniline (PubChem CID 86586226) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is N-[[4-[(Z)-3-bromoprop-2-enoxy]phenyl]methyl]-2-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[[4-[(Z)-3-bromoprop-2-enoxy]phenyl]methyl]-2-methyl-3-nitroaniline
PubChem CID86586226
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC NameN-[[4-[(Z)-3-bromoprop-2-enoxy]phenyl]methyl]-2-methyl-3-nitroaniline
SMILESCc1c(NCc2ccc(OC/C=C\Br)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H17BrN2O3/c1-13-16(4-2-5-17(13)20(21)22)19-12-14-6-8-15(9-7-14)23-11-3-10-18/h2-10,19H,11-12H2,1H3/b10-3-
InChIKeyDDGXIMUGORTHAK-KMKOMSMNSA-N
XLogP4.80
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 54.80
H-Bond Donors ≤ 51
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

2-methyl-3-nitro-N-[[4-(4-prop-2-enoxyphenoxy)phenyl]methyl]aniline
CID 18511936
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121846
2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline
CID 43719615
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline
CID 105357813
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline
CID 18512135
N-(2-methyl-3-nitrophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632166
2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline
CID 62763058
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-3-nitroaniline
CID 43804373
N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 81091139
2-methyl-3-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106896610
4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide
CID 31732776

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(Z)-3-bromoprop-2-enoxy]phenyl]methyl]-2-methyl-3-nitroaniline?
The IUPAC name of N-[[4-[(Z)-3-bromoprop-2-enoxy]phenyl]methyl]-2-methyl-3-nitroaniline (CID 86586226) is N-[[4-[(Z)-3-bromoprop-2-enoxy]phenyl]methyl]-2-methyl-3-nitroaniline.
What is the SMILES notation for N-[[4-[(Z)-3-bromoprop-2-enoxy]phenyl]methyl]-2-methyl-3-nitroaniline?
The canonical SMILES for N-[[4-[(Z)-3-bromoprop-2-enoxy]phenyl]methyl]-2-methyl-3-nitroaniline is Cc1c(NCc2ccc(OC/C=C\Br)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[[4-[(Z)-3-bromoprop-2-enoxy]phenyl]methyl]-2-methyl-3-nitroaniline?
The InChIKey is DDGXIMUGORTHAK-KMKOMSMNSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-13-16(4-2-5-17(13)20(21)22)19-12-14-6-8-15(9-7-14)23-11-3-10-18/h2-10,19H,11-12H2,1H3/b10-3-.
What are the key properties of N-[[4-[(Z)-3-bromoprop-2-enoxy]phenyl]methyl]-2-methyl-3-nitroaniline?
N-[[4-[(Z)-3-bromoprop-2-enoxy]phenyl]methyl]-2-methyl-3-nitroaniline has a molecular weight of 377.24 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(Z)-3-bromoprop-2-enoxy]phenyl]methyl]-2-methyl-3-nitroaniline is sourced from PubChem (CID 86586226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).