N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine

C17H28ClNO2 — CID 4717579

IUPACN-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(Cl)c(OC)c(OCC)c1
InChIInChI=1S/C17H28ClNO2/c1-4-6-7-8-9-10-19-13-14-11-15(18)17(20-3)16(12-14)21-5-2/h11-12,19H,4-10,13H2,1-3H3
InChIKeyRUWQSABQLOWREU-UHFFFAOYSA-N
MW313.87 g/mol
LogP4.81
Rot. Bonds11

About N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine

N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine (PubChem CID 4717579) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine
PubChem CID4717579
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC NameN-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(Cl)c(OC)c(OCC)c1
InChIInChI=1S/C17H28ClNO2/c1-4-6-7-8-9-10-19-13-14-11-15(18)17(20-3)16(12-14)21-5-2/h11-12,19H,4-10,13H2,1-3H3
InChIKeyRUWQSABQLOWREU-UHFFFAOYSA-N
XLogP4.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 54.81
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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Related Compounds

N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17292224
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]pentan-1-amine
CID 29226512
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17157748
2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214212
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 4716925
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210555
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride
CID 17055466
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17331251
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17209367
N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215598
N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine
CID 17214660
N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 43276563

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine?
The IUPAC name of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine (CID 4717579) is N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine.
What is the SMILES notation for N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine?
The canonical SMILES for N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine is CCCCCCCNCc1cc(Cl)c(OC)c(OCC)c1.
What is the InChIKey of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine?
The InChIKey is RUWQSABQLOWREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO2/c1-4-6-7-8-9-10-19-13-14-11-15(18)17(20-3)16(12-14)21-5-2/h11-12,19H,4-10,13H2,1-3H3.
What are the key properties of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine?
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine has a molecular weight of 313.87 g/mol, XLogP of 4.81, 11 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-methoxyphenyl)methyl]heptan-1-amine is sourced from PubChem (CID 4717579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).