N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine

C20H26BrNO — CID 4716809

IUPACN-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine
SMILESCCCCCCNCc1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C20H26BrNO/c1-2-3-4-8-13-22-15-18-14-19(21)11-12-20(18)23-16-17-9-6-5-7-10-17/h5-7,9-12,14,22H,2-4,8,13,15-16H2,1H3
InChIKeyLJCPUKWNJOLFCV-UHFFFAOYSA-N
MW376.34 g/mol
LogP5.70
Rot. Bonds10

About N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine (PubChem CID 4716809) has the molecular formula C20H26BrNO and a molecular weight of 376.34 g/mol. Its IUPAC name is N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine
PubChem CID4716809
Molecular FormulaC20H26BrNO
Molecular Weight376.34 g/mol
Exact Mass375.12
IUPAC NameN-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine
SMILESCCCCCCNCc1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C20H26BrNO/c1-2-3-4-8-13-22-15-18-14-19(21)11-12-20(18)23-16-17-9-6-5-7-10-17/h5-7,9-12,14,22H,2-4,8,13,15-16H2,1H3
InChIKeyLJCPUKWNJOLFCV-UHFFFAOYSA-N
XLogP5.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.34
LogP ≤ 55.70
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-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
CID 17055269
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4716815
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine
CID 4722755
N-[(2-phenylmethoxyphenyl)methyl]octan-1-amine
CID 4722697
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 4715742
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 17157671
N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
CID 43277545
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17157670
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 17208055
2-[4-bromo-2-[(hexylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053783
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292844
N-[[5-bromo-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 18778240

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine?
The IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine (CID 4716809) is N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine?
The canonical SMILES for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine is CCCCCCNCc1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine?
The InChIKey is LJCPUKWNJOLFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO/c1-2-3-4-8-13-22-15-18-14-19(21)11-12-20(18)23-16-17-9-6-5-7-10-17/h5-7,9-12,14,22H,2-4,8,13,15-16H2,1H3.
What are the key properties of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine?
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine has a molecular weight of 376.34 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine is sourced from PubChem (CID 4716809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).