N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine;hydrochloride

C16H27Cl2NO2 — CID 2962384

IUPACN-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1cc(Cl)c(OCCC)c(OCC)c1.Cl
InChIInChI=1S/C16H26ClNO2.ClH/c1-4-7-8-18-12-13-10-14(17)16(20-9-5-2)15(11-13)19-6-3;/h10-11,18H,4-9,12H2,1-3H3;1H
InChIKeyAPEUVXITVNCCNN-UHFFFAOYSA-N
MW336.30 g/mol
LogP4.84
Rot. Bonds10

About N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine;hydrochloride

N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine;hydrochloride (PubChem CID 2962384) has the molecular formula C16H27Cl2NO2 and a molecular weight of 336.30 g/mol. Its IUPAC name is N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine;hydrochloride
PubChem CID2962384
Molecular FormulaC16H27Cl2NO2
Molecular Weight336.30 g/mol
Exact Mass335.14
IUPAC NameN-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1cc(Cl)c(OCCC)c(OCC)c1.Cl
InChIInChI=1S/C16H26ClNO2.ClH/c1-4-7-8-18-12-13-10-14(17)16(20-9-5-2)15(11-13)19-6-3;/h10-11,18H,4-9,12H2,1-3H3;1H
InChIKeyAPEUVXITVNCCNN-UHFFFAOYSA-N
XLogP4.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine;hydrochloride?
The IUPAC name of N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine;hydrochloride (CID 2962384) is N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine;hydrochloride is CCCCNCc1cc(Cl)c(OCCC)c(OCC)c1.Cl.
What is the InChIKey of N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine;hydrochloride?
The InChIKey is APEUVXITVNCCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2.ClH/c1-4-7-8-18-12-13-10-14(17)16(20-9-5-2)15(11-13)19-6-3;/h10-11,18H,4-9,12H2,1-3H3;1H.
What are the key properties of N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine;hydrochloride?
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine;hydrochloride has a molecular weight of 336.30 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 2962384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).