N-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride

C15H23Cl2N3O2 — CID 120844783

IUPACN-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride
SMILESCCN(Cc1ccc([N+](=O)[O-])c(Cl)c1)C1CCCNCC1.Cl
InChIInChI=1S/C15H22ClN3O2.ClH/c1-2-18(13-4-3-8-17-9-7-13)11-12-5-6-15(19(20)21)14(16)10-12;/h5-6,10,13,17H,2-4,7-9,11H2,1H3;1H
InChIKeyWCEIOSVDLDCUOX-UHFFFAOYSA-N
MW348.27 g/mol
LogP3.63
Rot. Bonds5

About N-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride

N-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride (PubChem CID 120844783) has the molecular formula C15H23Cl2N3O2 and a molecular weight of 348.27 g/mol. Its IUPAC name is N-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride
PubChem CID120844783
Molecular FormulaC15H23Cl2N3O2
Molecular Weight348.27 g/mol
Exact Mass347.12
IUPAC NameN-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride
SMILESCCN(Cc1ccc([N+](=O)[O-])c(Cl)c1)C1CCCNCC1.Cl
InChIInChI=1S/C15H22ClN3O2.ClH/c1-2-18(13-4-3-8-17-9-7-13)11-12-5-6-15(19(20)21)14(16)10-12;/h5-6,10,13,17H,2-4,7-9,11H2,1H3;1H
InChIKeyWCEIOSVDLDCUOX-UHFFFAOYSA-N
XLogP3.63
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 53.63
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-[(3-chloro-4-nitrophenyl)methyl]-N-propylpiperidin-4-amine
CID 120835447
N-[(3-chloro-4-methylphenyl)methyl]-N-ethylazepan-4-amine;hydrochloride
CID 120844817
N-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine
CID 120835248
N-[(3,4-dichlorophenyl)methyl]-N-ethylpiperidin-4-amine
CID 54923832
N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine
CID 79579986
N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-3-amine
CID 79580147
N-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 63299916
N-[[4-(difluoromethyl)phenyl]methyl]-N-ethylazepan-4-amine;hydrochloride
CID 120844771
N-[(3,4-dichlorophenyl)methyl]-N-propylpiperidin-4-amine
CID 60806819
methyl 3-[[azepan-4-yl(ethyl)amino]methyl]benzoate;hydrochloride
CID 120844863
N-ethyl-N-[(2-nitrophenyl)methyl]piperidin-3-amine
CID 55247967
N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine
CID 104974321

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride?
The IUPAC name of N-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride (CID 120844783) is N-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride.
What is the SMILES notation for N-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride?
The canonical SMILES for N-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride is CCN(Cc1ccc([N+](=O)[O-])c(Cl)c1)C1CCCNCC1.Cl.
What is the InChIKey of N-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride?
The InChIKey is WCEIOSVDLDCUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2.ClH/c1-2-18(13-4-3-8-17-9-7-13)11-12-5-6-15(19(20)21)14(16)10-12;/h5-6,10,13,17H,2-4,7-9,11H2,1H3;1H.
What are the key properties of N-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride?
N-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride has a molecular weight of 348.27 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride is sourced from PubChem (CID 120844783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).