N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride

C22H31Cl2NO2 — CID 17157734

IUPACN-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride
SMILESCCCCCCCNCc1cc(Cl)cc(OC)c1OCc1ccccc1.Cl
InChIInChI=1S/C22H30ClNO2.ClH/c1-3-4-5-6-10-13-24-16-19-14-20(23)15-21(25-2)22(19)26-17-18-11-8-7-9-12-18;/h7-9,11-12,14-15,24H,3-6,10,13,16-17H2,1-2H3;1H
InChIKeyKPKMZHCSVANMNL-UHFFFAOYSA-N
MW412.40 g/mol
LogP6.41
Rot. Bonds12

About N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride

N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride (PubChem CID 17157734) has the molecular formula C22H31Cl2NO2 and a molecular weight of 412.40 g/mol. Its IUPAC name is N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride
PubChem CID17157734
Molecular FormulaC22H31Cl2NO2
Molecular Weight412.40 g/mol
Exact Mass411.17
IUPAC NameN-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride
SMILESCCCCCCCNCc1cc(Cl)cc(OC)c1OCc1ccccc1.Cl
InChIInChI=1S/C22H30ClNO2.ClH/c1-3-4-5-6-10-13-24-16-19-14-20(23)15-21(25-2)22(19)26-17-18-11-8-7-9-12-18;/h7-9,11-12,14-15,24H,3-6,10,13,16-17H2,1-2H3;1H
InChIKeyKPKMZHCSVANMNL-UHFFFAOYSA-N
XLogP6.41
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.40
LogP ≤ 56.41
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

5-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211831
N'-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215795
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17157533
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine
CID 17157729
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210688
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 4716931
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 17208332
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291067
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 66529172
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
CID 17214854
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211455
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride
CID 17158349

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride?
The IUPAC name of N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride (CID 17157734) is N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride.
What is the SMILES notation for N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride?
The canonical SMILES for N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride is CCCCCCCNCc1cc(Cl)cc(OC)c1OCc1ccccc1.Cl.
What is the InChIKey of N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride?
The InChIKey is KPKMZHCSVANMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO2.ClH/c1-3-4-5-6-10-13-24-16-19-14-20(23)15-21(25-2)22(19)26-17-18-11-8-7-9-12-18;/h7-9,11-12,14-15,24H,3-6,10,13,16-17H2,1-2H3;1H.
What are the key properties of N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride?
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride has a molecular weight of 412.40 g/mol, XLogP of 6.41, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride is sourced from PubChem (CID 17157734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).