N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride

C20H27BrClNO2 — CID 17209158

IUPACN-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
SMILESCC(C)OCCCNCc1ccc(OCc2ccccc2)c(Br)c1.Cl
InChIInChI=1S/C20H26BrNO2.ClH/c1-16(2)23-12-6-11-22-14-18-9-10-20(19(21)13-18)24-15-17-7-4-3-5-8-17;/h3-5,7-10,13,16,22H,6,11-12,14-15H2,1-2H3;1H
InChIKeyRVWLQYZLAKAUHW-UHFFFAOYSA-N
MW428.80 g/mol
LogP5.35
Rot. Bonds10

About N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride

N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride (PubChem CID 17209158) has the molecular formula C20H27BrClNO2 and a molecular weight of 428.80 g/mol. Its IUPAC name is N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
PubChem CID17209158
Molecular FormulaC20H27BrClNO2
Molecular Weight428.80 g/mol
Exact Mass427.09
IUPAC NameN-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
SMILESCC(C)OCCCNCc1ccc(OCc2ccccc2)c(Br)c1.Cl
InChIInChI=1S/C20H26BrNO2.ClH/c1-16(2)23-12-6-11-22-14-18-9-10-20(19(21)13-18)24-15-17-7-4-3-5-8-17;/h3-5,7-10,13,16,22H,6,11-12,14-15H2,1-2H3;1H
InChIKeyRVWLQYZLAKAUHW-UHFFFAOYSA-N
XLogP5.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.80
LogP ≤ 55.35
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-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17157670
N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215801
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 17157671
N-[(3-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17208880
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine;hydrochloride
CID 17156869
2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol
CID 17157109
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17208854
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17209150
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17056988
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17208829
N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 113429904
2,6-dibromo-4-[(3-propan-2-yloxypropylamino)methyl]phenol
CID 113218805

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride?
The IUPAC name of N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride (CID 17209158) is N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride?
The canonical SMILES for N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride is CC(C)OCCCNCc1ccc(OCc2ccccc2)c(Br)c1.Cl.
What is the InChIKey of N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride?
The InChIKey is RVWLQYZLAKAUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO2.ClH/c1-16(2)23-12-6-11-22-14-18-9-10-20(19(21)13-18)24-15-17-7-4-3-5-8-17;/h3-5,7-10,13,16,22H,6,11-12,14-15H2,1-2H3;1H.
What are the key properties of N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride?
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride has a molecular weight of 428.80 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride is sourced from PubChem (CID 17209158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).