N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride

C19H25BrClNO — CID 17157670

IUPACN-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride
SMILESCCCCCNCc1ccc(OCc2ccccc2)c(Br)c1.Cl
InChIInChI=1S/C19H24BrNO.ClH/c1-2-3-7-12-21-14-17-10-11-19(18(20)13-17)22-15-16-8-5-4-6-9-16;/h4-6,8-11,13,21H,2-3,7,12,14-15H2,1H3;1H
InChIKeyFGDXWDCMBUGARK-UHFFFAOYSA-N
MW398.77 g/mol
LogP5.73
Rot. Bonds9

About N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride

N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride (PubChem CID 17157670) has the molecular formula C19H25BrClNO and a molecular weight of 398.77 g/mol. Its IUPAC name is N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride
PubChem CID17157670
Molecular FormulaC19H25BrClNO
Molecular Weight398.77 g/mol
Exact Mass397.08
IUPAC NameN-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride
SMILESCCCCCNCc1ccc(OCc2ccccc2)c(Br)c1.Cl
InChIInChI=1S/C19H24BrNO.ClH/c1-2-3-7-12-21-14-17-10-11-19(18(20)13-17)22-15-16-8-5-4-6-9-16;/h4-6,8-11,13,21H,2-3,7,12,14-15H2,1H3;1H
InChIKeyFGDXWDCMBUGARK-UHFFFAOYSA-N
XLogP5.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.77
LogP ≤ 55.73
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-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 17157671
N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215801
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine;hydrochloride
CID 17156869
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17056969
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17209158
2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol
CID 17157109
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine
CID 4716809
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17157638
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 57403137
N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride
CID 17331183
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17056988
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]hydroxylamine
CID 117493046

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride?
The IUPAC name of N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride (CID 17157670) is N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride?
The canonical SMILES for N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride is CCCCCNCc1ccc(OCc2ccccc2)c(Br)c1.Cl.
What is the InChIKey of N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride?
The InChIKey is FGDXWDCMBUGARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO.ClH/c1-2-3-7-12-21-14-17-10-11-19(18(20)13-17)22-15-16-8-5-4-6-9-16;/h4-6,8-11,13,21H,2-3,7,12,14-15H2,1H3;1H.
What are the key properties of N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride?
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride has a molecular weight of 398.77 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride is sourced from PubChem (CID 17157670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).