N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine

C14H20ClN3O2 — CID 104974321

IUPACN-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine
SMILESCN(Cc1ccc([N+](=O)[O-])cc1Cl)C1CCCNCC1
InChIInChI=1S/C14H20ClN3O2/c1-17(12-3-2-7-16-8-6-12)10-11-4-5-13(18(19)20)9-14(11)15/h4-5,9,12,16H,2-3,6-8,10H2,1H3
InChIKeyFUNXWCXLKCDEOR-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.82
Rot. Bonds4

About N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine

N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine (PubChem CID 104974321) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine
PubChem CID104974321
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC NameN-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine
SMILESCN(Cc1ccc([N+](=O)[O-])cc1Cl)C1CCCNCC1
InChIInChI=1S/C14H20ClN3O2/c1-17(12-3-2-7-16-8-6-12)10-11-4-5-13(18(19)20)9-14(11)15/h4-5,9,12,16H,2-3,6-8,10H2,1H3
InChIKeyFUNXWCXLKCDEOR-UHFFFAOYSA-N
XLogP2.82
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.82
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

N-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine
CID 55248936
N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119913258
N-[(2,5-dichlorophenyl)methyl]-N-methylazepan-4-amine
CID 103519944
N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine
CID 107173916
N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylcyclohexan-1-amine
CID 61448511
2-chloro-N-methyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 43606930
N-[(5-chloro-2-fluorophenyl)methyl]-N-methylazepan-4-amine
CID 104974374
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride
CID 119929870
N-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine
CID 120835248
N-[(2-chloro-4-methylphenyl)methyl]-N-methylpiperidin-3-amine
CID 106865573
2-chloro-N-methyl-5-nitro-N-piperidin-4-ylbenzamide
CID 43602219
N-[2-(difluoromethyl)-4-nitrophenyl]-N-methylazepan-4-amine
CID 107174295

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine?
The IUPAC name of N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine (CID 104974321) is N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine.
What is the SMILES notation for N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine?
The canonical SMILES for N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine is CN(Cc1ccc([N+](=O)[O-])cc1Cl)C1CCCNCC1.
What is the InChIKey of N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine?
The InChIKey is FUNXWCXLKCDEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-17(12-3-2-7-16-8-6-12)10-11-4-5-13(18(19)20)9-14(11)15/h4-5,9,12,16H,2-3,6-8,10H2,1H3.
What are the key properties of N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine?
N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine has a molecular weight of 297.79 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine is sourced from PubChem (CID 104974321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).