N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride

C22H32ClNO — CID 17331183

IUPACN-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride
SMILESCCCCCCCCNCc1ccc(OCc2ccccc2)cc1.Cl
InChIInChI=1S/C22H31NO.ClH/c1-2-3-4-5-6-10-17-23-18-20-13-15-22(16-14-20)24-19-21-11-8-7-9-12-21;/h7-9,11-16,23H,2-6,10,17-19H2,1H3;1H
InChIKeyYVXQYTZBDUCDCW-UHFFFAOYSA-N
MW361.96 g/mol
LogP6.14
Rot. Bonds12

About N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride

N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride (PubChem CID 17331183) has the molecular formula C22H32ClNO and a molecular weight of 361.96 g/mol. Its IUPAC name is N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride
PubChem CID17331183
Molecular FormulaC22H32ClNO
Molecular Weight361.96 g/mol
Exact Mass361.22
IUPAC NameN-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride
SMILESCCCCCCCCNCc1ccc(OCc2ccccc2)cc1.Cl
InChIInChI=1S/C22H31NO.ClH/c1-2-3-4-5-6-10-17-23-18-20-13-15-22(16-14-20)24-19-21-11-8-7-9-12-21;/h7-9,11-16,23H,2-6,10,17-19H2,1H3;1H
InChIKeyYVXQYTZBDUCDCW-UHFFFAOYSA-N
XLogP6.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.96
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride
CID 17054378
N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214463
5-[(4-phenylmethoxyphenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211513
N-benzyltridecan-1-amine;hydrochloride
CID 173249552
N'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 142139849
N-[(4-ethoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291090
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17054354
N-[(4-phenoxyphenyl)methyl]pentan-1-amine
CID 10754466
N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804818
phenoxymethylbenzene;tetradecane
CID 175006528
N-[(3-phenylmethoxyphenyl)methyl]butan-1-amine
CID 4722064

Frequently Asked Questions

What is the IUPAC name of N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride?
The IUPAC name of N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride (CID 17331183) is N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride.
What is the SMILES notation for N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride?
The canonical SMILES for N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride is CCCCCCCCNCc1ccc(OCc2ccccc2)cc1.Cl.
What is the InChIKey of N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride?
The InChIKey is YVXQYTZBDUCDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO.ClH/c1-2-3-4-5-6-10-17-23-18-20-13-15-22(16-14-20)24-19-21-11-8-7-9-12-21;/h7-9,11-16,23H,2-6,10,17-19H2,1H3;1H.
What are the key properties of N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride?
N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride has a molecular weight of 361.96 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride is sourced from PubChem (CID 17331183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).