N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine

C11H13ClN2O2 — CID 115691062

IUPACN-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine
SMILESC=CC(C)NCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H13ClN2O2/c1-3-8(2)13-7-9-6-10(14(15)16)4-5-11(9)12/h3-6,8,13H,1,7H2,2H3
InChIKeyORVNCQGAWNOSMM-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.91
Rot. Bonds5

About N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine

N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine (PubChem CID 115691062) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine
PubChem CID115691062
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine
SMILESC=CC(C)NCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H13ClN2O2/c1-3-8(2)13-7-9-6-10(14(15)16)4-5-11(9)12/h3-6,8,13H,1,7H2,2H3
InChIKeyORVNCQGAWNOSMM-UHFFFAOYSA-N
XLogP2.91
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.91
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

2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol
CID 43499430
N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 43462312
(1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 81384193
1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82708990
N-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
CID 55121818
N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61471859
3-[(2-chloro-5-nitrophenyl)methylamino]pentanenitrile
CID 62645697
N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43462310
N-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103768954
N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43462339
1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 111421866
N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 63479530

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine (CID 115691062) is N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine is C=CC(C)NCc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine?
The InChIKey is ORVNCQGAWNOSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-3-8(2)13-7-9-6-10(14(15)16)4-5-11(9)12/h3-6,8,13H,1,7H2,2H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine?
N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine has a molecular weight of 240.69 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine is sourced from PubChem (CID 115691062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).