N-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine

C12H15ClN2O2 — CID 113466505

IUPACN-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine
SMILESC=CCC(C)NCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O2/c1-3-5-9(2)14-8-10-11(13)6-4-7-12(10)15(16)17/h3-4,6-7,9,14H,1,5,8H2,2H3
InChIKeyZQROPRMMIJFFTB-UHFFFAOYSA-N
MW254.72 g/mol
LogP3.30
Rot. Bonds6

About N-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine

N-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine (PubChem CID 113466505) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is N-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine
PubChem CID113466505
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC NameN-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine
SMILESC=CCC(C)NCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O2/c1-3-5-9(2)14-8-10-11(13)6-4-7-12(10)15(16)17/h3-4,6-7,9,14H,1,5,8H2,2H3
InChIKeyZQROPRMMIJFFTB-UHFFFAOYSA-N
XLogP3.30
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxypropan-2-amine
CID 55242836
3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol
CID 113484804
N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65049187
N-[(2-chloro-6-nitrophenyl)methyl]-4-(furan-2-yl)butan-2-amine
CID 63745804
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 81394826
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81370984
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
3-[(2-chloro-6-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 104953060
N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 63747162
N-[(2-chloro-6-nitrophenyl)methyl]-2-phenylpropan-1-amine
CID 104591411
2-[(2-chloro-6-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 63745631

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine?
The IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine (CID 113466505) is N-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine.
What is the SMILES notation for N-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine?
The canonical SMILES for N-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine is C=CCC(C)NCc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine?
The InChIKey is ZQROPRMMIJFFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-3-5-9(2)14-8-10-11(13)6-4-7-12(10)15(16)17/h3-4,6-7,9,14H,1,5,8H2,2H3.
What are the key properties of N-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine?
N-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine has a molecular weight of 254.72 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine is sourced from PubChem (CID 113466505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).