3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine

C13H17ClN2O2 — CID 79340914

IUPAC3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine
SMILESCCCNCC(C)=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17ClN2O2/c1-3-6-15-9-10(2)7-11-4-5-12(14)13(8-11)16(17)18/h4-5,7-8,15H,3,6,9H2,1-2H3
InChIKeyCCJQZGAQNFULSD-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.65
Rot. Bonds6

About 3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine

3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine (PubChem CID 79340914) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine
PubChem CID79340914
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine
SMILESCCCNCC(C)=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17ClN2O2/c1-3-6-15-9-10(2)7-11-4-5-12(14)13(8-11)16(17)18/h4-5,7-8,15H,3,6,9H2,1-2H3
InChIKeyCCJQZGAQNFULSD-UHFFFAOYSA-N
XLogP3.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine
CID 79328759
2-[(4-chloro-3-nitrophenyl)methylidene]-N,3-dimethylbutan-1-amine
CID 79339950
(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
CID 67273079
N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 76859490
(E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol
CID 103091050
1-chloro-4-dec-1-enyl-2-nitrobenzene
CID 139645315
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
(E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 6932994
3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
CID 79334896
3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79341442
2-[(2-chloro-5-nitrophenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 79339085
1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene
CID 125465323

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine?
The IUPAC name of 3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine (CID 79340914) is 3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine.
What is the SMILES notation for 3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine?
The canonical SMILES for 3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine is CCCNCC(C)=Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine?
The InChIKey is CCJQZGAQNFULSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-3-6-15-9-10(2)7-11-4-5-12(14)13(8-11)16(17)18/h4-5,7-8,15H,3,6,9H2,1-2H3.
What are the key properties of 3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine?
3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine has a molecular weight of 268.74 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine is sourced from PubChem (CID 79340914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).