3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine

C10H13ClN2O3 — CID 62344232

IUPAC3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine
SMILESNCCCOCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O3/c11-9-3-2-8(7-16-5-1-4-12)10(6-9)13(14)15/h2-3,6H,1,4-5,7,12H2
InChIKeyCHTQDIHGXAULHC-UHFFFAOYSA-N
MW244.68 g/mol
LogP2.11
Rot. Bonds6

About 3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine

3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine (PubChem CID 62344232) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is 3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine.

Molecular Properties

Compound Name3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine
PubChem CID62344232
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine
SMILESNCCCOCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O3/c11-9-3-2-8(7-16-5-1-4-12)10(6-9)13(14)15/h2-3,6H,1,4-5,7,12H2
InChIKeyCHTQDIHGXAULHC-UHFFFAOYSA-N
XLogP2.11
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(butoxymethyl)-4-chloro-2-nitrobenzene
CID 91725296
4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene
CID 91693582
3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine
CID 62344042
bis[(4-chloro-2-nitrophenyl)methyl] butanedioate
CID 91725719
1-[(4-chloro-2-nitrophenyl)methoxy]-2-methylbutan-2-amine
CID 64574031
[4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine
CID 62100063
2-[(2-chloro-4-nitrophenyl)methoxy]ethanamine
CID 62343808
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine
CID 62101742
1-(3-bromopropyl)-4-chloro-2-nitrobenzene
CID 118835847
3-[(5-chloro-2-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine
CID 79580662
[3-bromo-4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine
CID 63046517
3-[(4-chloro-2-nitrophenyl)methoxy]cyclohexan-1-amine
CID 79464860

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine?
The IUPAC name of 3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine (CID 62344232) is 3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine.
What is the SMILES notation for 3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine?
The canonical SMILES for 3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine is NCCCOCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine?
The InChIKey is CHTQDIHGXAULHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O3/c11-9-3-2-8(7-16-5-1-4-12)10(6-9)13(14)15/h2-3,6H,1,4-5,7,12H2.
What are the key properties of 3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine?
3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine has a molecular weight of 244.68 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine is sourced from PubChem (CID 62344232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).