N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine

C22H31NO2 — CID 4719473

IUPACN-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc(OCc2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C22H31NO2/c1-4-5-6-7-14-23-16-20-12-13-21(22(15-20)24-3)25-17-19-10-8-18(2)9-11-19/h8-13,15,23H,4-7,14,16-17H2,1-3H3
InChIKeyDWWSINJLKBXLML-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.25
Rot. Bonds11

About N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine

N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine (PubChem CID 4719473) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine.

Molecular Properties

Compound NameN-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
PubChem CID4719473
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC NameN-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc(OCc2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C22H31NO2/c1-4-5-6-7-14-23-16-20-12-13-21(22(15-20)24-3)25-17-19-10-8-18(2)9-11-19/h8-13,15,23H,4-7,14,16-17H2,1-3H3
InChIKeyDWWSINJLKBXLML-UHFFFAOYSA-N
XLogP5.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.25
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-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride
CID 17293936
N-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
CID 4722820
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17054951
N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17291147
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 57403137
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66529991
N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17333385
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17293943
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine
CID 54807740
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine
CID 4716850
N',N'-diethyl-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;dihydrochloride
CID 17294352

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine?
The IUPAC name of N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine (CID 4719473) is N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine.
What is the SMILES notation for N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine?
The canonical SMILES for N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine is CCCCCCNCc1ccc(OCc2ccc(C)cc2)c(OC)c1.
What is the InChIKey of N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine?
The InChIKey is DWWSINJLKBXLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-4-5-6-7-14-23-16-20-12-13-21(22(15-20)24-3)25-17-19-10-8-18(2)9-11-19/h8-13,15,23H,4-7,14,16-17H2,1-3H3.
What are the key properties of N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine?
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine has a molecular weight of 341.50 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine is sourced from PubChem (CID 4719473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).