[4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine

C14H13ClN2O3 — CID 62100063

IUPAC[4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine
SMILESNCc1ccc(OCc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13ClN2O3/c15-12-4-3-11(14(7-12)17(18)19)9-20-13-5-1-10(8-16)2-6-13/h1-7H,8-9,16H2
InChIKeyMQBFDAULWJJOAG-UHFFFAOYSA-N
MW292.72 g/mol
LogP3.29
Rot. Bonds5

About [4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine

[4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine (PubChem CID 62100063) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is [4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine
PubChem CID62100063
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name[4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine
SMILESNCc1ccc(OCc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13ClN2O3/c15-12-4-3-11(14(7-12)17(18)19)9-20-13-5-1-10(8-16)2-6-13/h1-7H,8-9,16H2
InChIKeyMQBFDAULWJJOAG-UHFFFAOYSA-N
XLogP3.29
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 53.29
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

[3-bromo-4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine
CID 63046517
4-[(4-chloro-2-nitrophenyl)methoxy]benzaldehyde
CID 60722601
4-[(4-chloro-2-nitrophenyl)methoxy]-2-fluoro-1-methylbenzene
CID 107171523
[4-[(5-chloro-2-nitrophenyl)methoxy]phenyl]methanol
CID 79214399
5-[(4-chloro-2-nitrophenyl)methoxy]pyridine-2-carbaldehyde
CID 79794595
3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine
CID 62344232
4-bromo-1-[[4-(chloromethyl)phenoxy]methyl]-2-nitrobenzene
CID 114381869
bis[(4-chloro-2-nitrophenyl)methyl] butanedioate
CID 91725719
1-(butoxymethyl)-4-chloro-2-nitrobenzene
CID 91725296
1-[(4-chloro-2-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 64764424
3-[(5-chloro-2-nitrophenyl)methoxy]aniline
CID 79579913
2-[(4-chloro-2-nitrophenyl)methoxy]-3-fluorobenzaldehyde
CID 115955783

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine?
The IUPAC name of [4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine (CID 62100063) is [4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine.
What is the SMILES notation for [4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine?
The canonical SMILES for [4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine is NCc1ccc(OCc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine?
The InChIKey is MQBFDAULWJJOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c15-12-4-3-11(14(7-12)17(18)19)9-20-13-5-1-10(8-16)2-6-13/h1-7H,8-9,16H2.
What are the key properties of [4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine?
[4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine has a molecular weight of 292.72 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine is sourced from PubChem (CID 62100063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).