N-[(5-chloro-2-nitrophenyl)methyl]-3-(methoxymethyl)aniline

C15H15ClN2O3 — CID 78998699

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-3-(methoxymethyl)aniline
SMILESCOCc1cccc(NCc2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN2O3/c1-21-10-11-3-2-4-14(7-11)17-9-12-8-13(16)5-6-15(12)18(19)20/h2-8,17H,9-10H2,1H3
InChIKeyZBVNSVZYCNQIET-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.01
Rot. Bonds6

About N-[(5-chloro-2-nitrophenyl)methyl]-3-(methoxymethyl)aniline

N-[(5-chloro-2-nitrophenyl)methyl]-3-(methoxymethyl)aniline (PubChem CID 78998699) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-3-(methoxymethyl)aniline.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]-3-(methoxymethyl)aniline
PubChem CID78998699
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-3-(methoxymethyl)aniline
SMILESCOCc1cccc(NCc2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN2O3/c1-21-10-11-3-2-4-14(7-11)17-9-12-8-13(16)5-6-15(12)18(19)20/h2-8,17H,9-10H2,1H3
InChIKeyZBVNSVZYCNQIET-UHFFFAOYSA-N
XLogP4.01
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 54.01
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-[(4-chloro-2-methylphenyl)methyl]-3-(methoxymethyl)aniline
CID 104854025
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethylaniline
CID 62101406
N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline
CID 78998883
3-chloro-N-[[4-(methoxymethyl)phenyl]methyl]-4-nitroaniline
CID 82865316
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroaniline
CID 82862816
N-[(5-bromo-2-fluorophenyl)methyl]-3-(methoxymethyl)aniline
CID 43672063
3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
CID 43762125
N-benzyl-3-(methoxymethyl)aniline
CID 43672166
N-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline
CID 62102707
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
3-methoxy-N-[(2-nitrophenyl)methyl]aniline
CID 28585602
4-[[3-(methoxymethyl)anilino]methyl]benzene-1,3-diol
CID 43672155

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-3-(methoxymethyl)aniline?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-3-(methoxymethyl)aniline (CID 78998699) is N-[(5-chloro-2-nitrophenyl)methyl]-3-(methoxymethyl)aniline.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]-3-(methoxymethyl)aniline?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]-3-(methoxymethyl)aniline is COCc1cccc(NCc2cc(Cl)ccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]-3-(methoxymethyl)aniline?
The InChIKey is ZBVNSVZYCNQIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-21-10-11-3-2-4-14(7-11)17-9-12-8-13(16)5-6-15(12)18(19)20/h2-8,17H,9-10H2,1H3.
What are the key properties of N-[(5-chloro-2-nitrophenyl)methyl]-3-(methoxymethyl)aniline?
N-[(5-chloro-2-nitrophenyl)methyl]-3-(methoxymethyl)aniline has a molecular weight of 306.75 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-nitrophenyl)methyl]-3-(methoxymethyl)aniline is sourced from PubChem (CID 78998699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).