N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine

C22H30ClNO2 — CID 4716931

IUPACN-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(Cl)c(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C22H30ClNO2/c1-3-4-5-6-10-13-24-16-19-14-20(23)22(21(15-19)25-2)26-17-18-11-8-7-9-12-18/h7-9,11-12,14-15,24H,3-6,10,13,16-17H2,1-2H3
InChIKeyKFISNMDTOQVROJ-UHFFFAOYSA-N
MW375.94 g/mol
LogP5.99
Rot. Bonds12

About N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine

N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine (PubChem CID 4716931) has the molecular formula C22H30ClNO2 and a molecular weight of 375.94 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
PubChem CID4716931
Molecular FormulaC22H30ClNO2
Molecular Weight375.94 g/mol
Exact Mass375.20
IUPAC NameN-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(Cl)c(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C22H30ClNO2/c1-3-4-5-6-10-13-24-16-19-14-20(23)22(21(15-19)25-2)26-17-18-11-8-7-9-12-18/h7-9,11-12,14-15,24H,3-6,10,13,16-17H2,1-2H3
InChIKeyKFISNMDTOQVROJ-UHFFFAOYSA-N
XLogP5.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.94
LogP ≤ 55.99
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-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215535
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17055583
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17291020
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 17289469
2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 2958913
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289491
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17157734
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 4716925
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]butan-1-amine;dihydrochloride
CID 17055928
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17291021
N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 43276563
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride
CID 17055466

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine?
The IUPAC name of N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine (CID 4716931) is N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine.
What is the SMILES notation for N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine?
The canonical SMILES for N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine is CCCCCCCNCc1cc(Cl)c(OCc2ccccc2)c(OC)c1.
What is the InChIKey of N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine?
The InChIKey is KFISNMDTOQVROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO2/c1-3-4-5-6-10-13-24-16-19-14-20(23)22(21(15-19)25-2)26-17-18-11-8-7-9-12-18/h7-9,11-12,14-15,24H,3-6,10,13,16-17H2,1-2H3.
What are the key properties of N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine?
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine has a molecular weight of 375.94 g/mol, XLogP of 5.99, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine is sourced from PubChem (CID 4716931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).