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

C20H27Cl2NO2 — CID 17210688

IUPACN-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride
SMILESCOc1cc(Cl)cc(CNCCC(C)C)c1OCc1ccccc1.Cl
InChIInChI=1S/C20H26ClNO2.ClH/c1-15(2)9-10-22-13-17-11-18(21)12-19(23-3)20(17)24-14-16-7-5-4-6-8-16;/h4-8,11-12,15,22H,9-10,13-14H2,1-3H3;1H
InChIKeyLRKUJYHRWBXWMU-UHFFFAOYSA-N
MW384.35 g/mol
LogP5.49
Rot. Bonds9

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

N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride (PubChem CID 17210688) has the molecular formula C20H27Cl2NO2 and a molecular weight of 384.35 g/mol. Its IUPAC name is N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride
PubChem CID17210688
Molecular FormulaC20H27Cl2NO2
Molecular Weight384.35 g/mol
Exact Mass383.14
IUPAC NameN-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride
SMILESCOc1cc(Cl)cc(CNCCC(C)C)c1OCc1ccccc1.Cl
InChIInChI=1S/C20H26ClNO2.ClH/c1-15(2)9-10-22-13-17-11-18(21)12-19(23-3)20(17)24-14-16-7-5-4-6-8-16;/h4-8,11-12,15,22H,9-10,13-14H2,1-3H3;1H
InChIKeyLRKUJYHRWBXWMU-UHFFFAOYSA-N
XLogP5.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.35
LogP ≤ 55.49
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'-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215795
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17157734
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211455
5-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211831
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 17208332
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17157533
1-(5-chloro-3-methoxy-2-phenylmethoxyphenyl)propan-2-amine
CID 104667048
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride
CID 17158349
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 17208752
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210496
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206959
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17209150

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride (CID 17210688) is N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride is COc1cc(Cl)cc(CNCCC(C)C)c1OCc1ccccc1.Cl.
What is the InChIKey of N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride?
The InChIKey is LRKUJYHRWBXWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO2.ClH/c1-15(2)9-10-22-13-17-11-18(21)12-19(23-3)20(17)24-14-16-7-5-4-6-8-16;/h4-8,11-12,15,22H,9-10,13-14H2,1-3H3;1H.
What are the key properties of N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride?
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride has a molecular weight of 384.35 g/mol, XLogP of 5.49, 9 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]-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 17210688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).