N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride

C22H29Cl2NO2 — CID 17158349

IUPACN-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride
SMILESCOc1cc(Cl)cc(CNC2CCCCCC2)c1OCc1ccccc1.Cl
InChIInChI=1S/C22H28ClNO2.ClH/c1-25-21-14-19(23)13-18(15-24-20-11-7-2-3-8-12-20)22(21)26-16-17-9-5-4-6-10-17;/h4-6,9-10,13-14,20,24H,2-3,7-8,11-12,15-16H2,1H3;1H
InChIKeyBHGFSBWQAAMENI-UHFFFAOYSA-N
MW410.39 g/mol
LogP6.16
Rot. Bonds7

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

N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride (PubChem CID 17158349) has the molecular formula C22H29Cl2NO2 and a molecular weight of 410.39 g/mol. Its IUPAC name is N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride.

Molecular Properties

Compound NameN-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride
PubChem CID17158349
Molecular FormulaC22H29Cl2NO2
Molecular Weight410.39 g/mol
Exact Mass409.16
IUPAC NameN-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride
SMILESCOc1cc(Cl)cc(CNC2CCCCCC2)c1OCc1ccccc1.Cl
InChIInChI=1S/C22H28ClNO2.ClH/c1-25-21-14-19(23)13-18(15-24-20-11-7-2-3-8-12-20)22(21)26-16-17-9-5-4-6-10-17;/h4-6,9-10,13-14,20,24H,2-3,7-8,11-12,15-16H2,1H3;1H
InChIKeyBHGFSBWQAAMENI-UHFFFAOYSA-N
XLogP6.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine
CID 17156891
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 17208332
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride
CID 17289738
N-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methyl]cyclopentanamine
CID 2238645
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17295387
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-methylbutan-1-amine;hydrochloride
CID 17210688
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17157533
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211455
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17157734
5-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211831
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]cyclohexanamine
CID 35698068

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride?
The IUPAC name of N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride (CID 17158349) is N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride.
What is the SMILES notation for N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride?
The canonical SMILES for N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride is COc1cc(Cl)cc(CNC2CCCCCC2)c1OCc1ccccc1.Cl.
What is the InChIKey of N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride?
The InChIKey is BHGFSBWQAAMENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO2.ClH/c1-25-21-14-19(23)13-18(15-24-20-11-7-2-3-8-12-20)22(21)26-16-17-9-5-4-6-10-17;/h4-6,9-10,13-14,20,24H,2-3,7-8,11-12,15-16H2,1H3;1H.
What are the key properties of N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride?
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride has a molecular weight of 410.39 g/mol, XLogP of 6.16, 7 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]cycloheptanamine;hydrochloride is sourced from PubChem (CID 17158349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).