N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine

C15H25ClN2O2 — CID 17215592

IUPACN'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNCc1cc(Cl)c(OCC)c(OC)c1
InChIInChI=1S/C15H25ClN2O2/c1-4-17-7-6-8-18-11-12-9-13(16)15(20-5-2)14(10-12)19-3/h9-10,17-18H,4-8,11H2,1-3H3
InChIKeyICMLNMFCHNQKFT-UHFFFAOYSA-N
MW300.83 g/mol
LogP2.84
Rot. Bonds10

About N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine

N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine (PubChem CID 17215592) has the molecular formula C15H25ClN2O2 and a molecular weight of 300.83 g/mol. Its IUPAC name is N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
PubChem CID17215592
Molecular FormulaC15H25ClN2O2
Molecular Weight300.83 g/mol
Exact Mass300.16
IUPAC NameN'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNCc1cc(Cl)c(OCC)c(OC)c1
InChIInChI=1S/C15H25ClN2O2/c1-4-17-7-6-8-18-11-12-9-13(16)15(20-5-2)14(10-12)19-3/h9-10,17-18H,4-8,11H2,1-3H3
InChIKeyICMLNMFCHNQKFT-UHFFFAOYSA-N
XLogP2.84
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215598
N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215707
3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 17207747
N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215535
2-[2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]ethylamino]ethanol
CID 4721160
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17209367
N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215546
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 17208572
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717186
2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214206
N'-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215845
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 2958646

Frequently Asked Questions

What is the IUPAC name of N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine?
The IUPAC name of N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine (CID 17215592) is N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine?
The canonical SMILES for N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine is CCNCCCNCc1cc(Cl)c(OCC)c(OC)c1.
What is the InChIKey of N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine?
The InChIKey is ICMLNMFCHNQKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2O2/c1-4-17-7-6-8-18-11-12-9-13(16)15(20-5-2)14(10-12)19-3/h9-10,17-18H,4-8,11H2,1-3H3.
What are the key properties of N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine?
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine has a molecular weight of 300.83 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine is sourced from PubChem (CID 17215592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).