N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine

C17H28ClNO2 — CID 17157729

IUPACN-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(Cl)cc(OC)c1OCC
InChIInChI=1S/C17H28ClNO2/c1-4-6-7-8-9-10-19-13-14-11-15(18)12-16(20-3)17(14)21-5-2/h11-12,19H,4-10,13H2,1-3H3
InChIKeyWDUYEXXROCCGJH-UHFFFAOYSA-N
MW313.87 g/mol
LogP4.81
Rot. Bonds11

About N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine

N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine (PubChem CID 17157729) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine
PubChem CID17157729
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC NameN-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(Cl)cc(OC)c1OCC
InChIInChI=1S/C17H28ClNO2/c1-4-6-7-8-9-10-19-13-14-11-15(18)12-16(20-3)17(14)21-5-2/h11-12,19H,4-10,13H2,1-3H3
InChIKeyWDUYEXXROCCGJH-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-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine
CID 4717568
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17157734
3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid
CID 102536589
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 17158093
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine;hydrochloride
CID 17208325
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-morpholin-4-ylethanamine
CID 17159763
6-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]hexan-1-ol
CID 107702870
5-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211831
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride
CID 17156731
3-butoxy-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17207804
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17157533
N'-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215795

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine?
The IUPAC name of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine (CID 17157729) is N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine?
The canonical SMILES for N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine is CCCCCCCNCc1cc(Cl)cc(OC)c1OCC.
What is the InChIKey of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine?
The InChIKey is WDUYEXXROCCGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO2/c1-4-6-7-8-9-10-19-13-14-11-15(18)12-16(20-3)17(14)21-5-2/h11-12,19H,4-10,13H2,1-3H3.
What are the key properties of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine?
N-[(5-chloro-2-ethoxy-3-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-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine is sourced from PubChem (CID 17157729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).