3-(4-chloro-2-nitrophenoxy)propan-1-amine;hydrochloride

C9H12Cl2N2O3 — CID 11277137

IUPAC3-(4-chloro-2-nitrophenoxy)propan-1-amine;hydrochloride
SMILESCl.NCCCOc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN2O3.ClH/c10-7-2-3-9(15-5-1-4-11)8(6-7)12(13)14;/h2-3,6H,1,4-5,11H2;1H
InChIKeyRSEWSDJWAGRMAE-UHFFFAOYSA-N
MW267.11 g/mol
LogP2.40
Rot. Bonds5

About 3-(4-chloro-2-nitrophenoxy)propan-1-amine;hydrochloride

3-(4-chloro-2-nitrophenoxy)propan-1-amine;hydrochloride (PubChem CID 11277137) has the molecular formula C9H12Cl2N2O3 and a molecular weight of 267.11 g/mol. Its IUPAC name is 3-(4-chloro-2-nitrophenoxy)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(4-chloro-2-nitrophenoxy)propan-1-amine;hydrochloride
PubChem CID11277137
Molecular FormulaC9H12Cl2N2O3
Molecular Weight267.11 g/mol
Exact Mass266.02
IUPAC Name3-(4-chloro-2-nitrophenoxy)propan-1-amine;hydrochloride
SMILESCl.NCCCOc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN2O3.ClH/c10-7-2-3-9(15-5-1-4-11)8(6-7)12(13)14;/h2-3,6H,1,4-5,11H2;1H
InChIKeyRSEWSDJWAGRMAE-UHFFFAOYSA-N
XLogP2.40
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.11
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitrophenoxy)propan-1-amine;hydrochloride?
The IUPAC name of 3-(4-chloro-2-nitrophenoxy)propan-1-amine;hydrochloride (CID 11277137) is 3-(4-chloro-2-nitrophenoxy)propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(4-chloro-2-nitrophenoxy)propan-1-amine;hydrochloride?
The canonical SMILES for 3-(4-chloro-2-nitrophenoxy)propan-1-amine;hydrochloride is Cl.NCCCOc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-chloro-2-nitrophenoxy)propan-1-amine;hydrochloride?
The InChIKey is RSEWSDJWAGRMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3.ClH/c10-7-2-3-9(15-5-1-4-11)8(6-7)12(13)14;/h2-3,6H,1,4-5,11H2;1H.
What are the key properties of 3-(4-chloro-2-nitrophenoxy)propan-1-amine;hydrochloride?
3-(4-chloro-2-nitrophenoxy)propan-1-amine;hydrochloride has a molecular weight of 267.11 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitrophenoxy)propan-1-amine;hydrochloride is sourced from PubChem (CID 11277137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).