N-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine

C15H19ClN2O2 — CID 82215737

IUPACN-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN(CC=C)CC(Cl)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19ClN2O2/c1-4-8-17(9-5-2)11-14(16)13-7-6-12(3)15(10-13)18(19)20/h4-7,10,14H,1-2,8-9,11H2,3H3
InChIKeyPLWOFKNEMUJJAN-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.86
Rot. Bonds8

About N-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine

N-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine (PubChem CID 82215737) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is N-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine
PubChem CID82215737
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC NameN-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN(CC=C)CC(Cl)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19ClN2O2/c1-4-8-17(9-5-2)11-14(16)13-7-6-12(3)15(10-13)18(19)20/h4-7,10,14H,1-2,8-9,11H2,3H3
InChIKeyPLWOFKNEMUJJAN-UHFFFAOYSA-N
XLogP3.86
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-methylamino]acetic acid
CID 82215741
(1R)-1-(4-methyl-3-nitrophenyl)pent-4-en-1-amine;hydrochloride
CID 171206960
1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine
CID 82215735
CID 158735382
CID 158735382
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
2-chloro-2-(4-fluoro-3-nitrophenyl)-N,N-dimethylethanamine
CID 82215444
(2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde
CID 155124414
1-[(1R)-1-(4-methyl-3-nitrophenyl)pent-4-enyl]piperazine
CID 171291415
N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide
CID 55360447
1-methyl-2-nitro-4-prop-2-enoxybenzene
CID 66739699
(R)-(4-methyl-3-nitrophenyl)-(4-methylphenyl)methanol
CID 100803998
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine?
The IUPAC name of N-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine (CID 82215737) is N-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine.
What is the SMILES notation for N-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine?
The canonical SMILES for N-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine is C=CCN(CC=C)CC(Cl)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine?
The InChIKey is PLWOFKNEMUJJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-4-8-17(9-5-2)11-14(16)13-7-6-12(3)15(10-13)18(19)20/h4-7,10,14H,1-2,8-9,11H2,3H3.
What are the key properties of N-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine?
N-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine has a molecular weight of 294.78 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine is sourced from PubChem (CID 82215737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).