N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine

C14H14ClN3O2 — CID 43462310

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
SMILESCC(NCc1cc([N+](=O)[O-])ccc1Cl)c1ccccn1
InChIInChI=1S/C14H14ClN3O2/c1-10(14-4-2-3-7-16-14)17-9-11-8-12(18(19)20)5-6-13(11)15/h2-8,10,17H,9H2,1H3
InChIKeyXUZJCZKJQGYXOK-UHFFFAOYSA-N
MW291.74 g/mol
LogP3.49
Rot. Bonds5

About N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine

N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine (PubChem CID 43462310) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
PubChem CID43462310
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
SMILESCC(NCc1cc([N+](=O)[O-])ccc1Cl)c1ccccn1
InChIInChI=1S/C14H14ClN3O2/c1-10(14-4-2-3-7-16-14)17-9-11-8-12(18(19)20)5-6-13(11)15/h2-8,10,17H,9H2,1H3
InChIKeyXUZJCZKJQGYXOK-UHFFFAOYSA-N
XLogP3.49
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 53.49
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

(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 81406489
N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43181334
(1R)-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 28648797
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-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103350968
N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43462339
(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103954488
N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43524371
(1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 81392926
N-[(3,4-dichlorophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43181276
(1S)-N-[(3,4-dichlorophenyl)methyl]-1-pyridin-2-ylethanamine
CID 28647738

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine (CID 43462310) is N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine is CC(NCc1cc([N+](=O)[O-])ccc1Cl)c1ccccn1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
The InChIKey is XUZJCZKJQGYXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-10(14-4-2-3-7-16-14)17-9-11-8-12(18(19)20)5-6-13(11)15/h2-8,10,17H,9H2,1H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine has a molecular weight of 291.74 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine is sourced from PubChem (CID 43462310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).