N-propoxyaniline;hydrochloride

C9H14ClNO — CID 158876543

IUPACN-propoxyaniline;hydrochloride
SMILESCCCONc1ccccc1.Cl
InChIInChI=1S/C9H13NO.ClH/c1-2-8-11-10-9-6-4-3-5-7-9;/h3-7,10H,2,8H2,1H3;1H
InChIKeyJCMUUQFYENWFMN-UHFFFAOYSA-N
MW187.67 g/mol
LogP2.86
Rot. Bonds4

About N-propoxyaniline;hydrochloride

N-propoxyaniline;hydrochloride (PubChem CID 158876543) has the molecular formula C9H14ClNO and a molecular weight of 187.67 g/mol. Its IUPAC name is N-propoxyaniline;hydrochloride.

Molecular Properties

Compound NameN-propoxyaniline;hydrochloride
PubChem CID158876543
Molecular FormulaC9H14ClNO
Molecular Weight187.67 g/mol
Exact Mass187.08
IUPAC NameN-propoxyaniline;hydrochloride
SMILESCCCONc1ccccc1.Cl
InChIInChI=1S/C9H13NO.ClH/c1-2-8-11-10-9-6-4-3-5-7-9;/h3-7,10H,2,8H2,1H3;1H
InChIKeyJCMUUQFYENWFMN-UHFFFAOYSA-N
XLogP2.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-propoxyaniline;hydrochloride?
The IUPAC name of N-propoxyaniline;hydrochloride (CID 158876543) is N-propoxyaniline;hydrochloride.
What is the SMILES notation for N-propoxyaniline;hydrochloride?
The canonical SMILES for N-propoxyaniline;hydrochloride is CCCONc1ccccc1.Cl.
What is the InChIKey of N-propoxyaniline;hydrochloride?
The InChIKey is JCMUUQFYENWFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO.ClH/c1-2-8-11-10-9-6-4-3-5-7-9;/h3-7,10H,2,8H2,1H3;1H.
What are the key properties of N-propoxyaniline;hydrochloride?
N-propoxyaniline;hydrochloride has a molecular weight of 187.67 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propoxyaniline;hydrochloride is sourced from PubChem (CID 158876543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).