N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline

C16H17ClN2O2 — CID 63479547

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline
SMILESCCN(Cc1cc([N+](=O)[O-])ccc1Cl)c1ccc(C)cc1
InChIInChI=1S/C16H17ClN2O2/c1-3-18(14-6-4-12(2)5-7-14)11-13-10-15(19(20)21)8-9-16(13)17/h4-10H,3,11H2,1-2H3
InChIKeyVHRKICLKIGMQIU-UHFFFAOYSA-N
MW304.78 g/mol
LogP4.58
Rot. Bonds5

About N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline

N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline (PubChem CID 63479547) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline
PubChem CID63479547
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline
SMILESCCN(Cc1cc([N+](=O)[O-])ccc1Cl)c1ccc(C)cc1
InChIInChI=1S/C16H17ClN2O2/c1-3-18(14-6-4-12(2)5-7-14)11-13-10-15(19(20)21)8-9-16(13)17/h4-10H,3,11H2,1-2H3
InChIKeyVHRKICLKIGMQIU-UHFFFAOYSA-N
XLogP4.58
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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

1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene
CID 43350527
N,N-diethyl-4-(4-nitrophenyl)aniline
CID 21449597
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine
CID 63983589
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-diethylbutan-1-amine
CID 63479699
2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline
CID 62183217
3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol
CID 115666095
2-[(N-ethyl-3-fluoroanilino)methyl]-4-nitroaniline
CID 62208380
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethylcyclopentanamine
CID 43541101
N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 63479530
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60704014
2-(chloromethyl)-N,N-diethyl-4-nitroaniline
CID 28964274

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline (CID 63479547) is N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline is CCN(Cc1cc([N+](=O)[O-])ccc1Cl)c1ccc(C)cc1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline?
The InChIKey is VHRKICLKIGMQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-3-18(14-6-4-12(2)5-7-14)11-13-10-15(19(20)21)8-9-16(13)17/h4-10H,3,11H2,1-2H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline?
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline has a molecular weight of 304.78 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline is sourced from PubChem (CID 63479547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).