N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine

C17H28BrNO — CID 102772531

IUPACN-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine
SMILESCCCCCCOCc1ccc(CNCCC)cc1Br
InChIInChI=1S/C17H28BrNO/c1-3-5-6-7-11-20-14-16-9-8-15(12-17(16)18)13-19-10-4-2/h8-9,12,19H,3-7,10-11,13-14H2,1-2H3
InChIKeyKWHJMYIOHWZFHQ-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.05
Rot. Bonds11

About N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine

N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine (PubChem CID 102772531) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine
PubChem CID102772531
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC NameN-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine
SMILESCCCCCCOCc1ccc(CNCCC)cc1Br
InChIInChI=1S/C17H28BrNO/c1-3-5-6-7-11-20-14-16-9-8-15(12-17(16)18)13-19-10-4-2/h8-9,12,19H,3-7,10-11,13-14H2,1-2H3
InChIKeyKWHJMYIOHWZFHQ-UHFFFAOYSA-N
XLogP5.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.05
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-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine
CID 106205920
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine
CID 102772539
N-[[4-fluoro-3-(pentoxymethyl)phenyl]methyl]propan-1-amine
CID 107457179
[3-bromo-4-(pentoxymethyl)phenyl]methanamine
CID 102772646
N-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine
CID 62017264
N-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine
CID 103406158
1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine
CID 102772617
N-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 102772693
N-[[2-(pentoxymethyl)phenyl]methyl]propan-1-amine
CID 62449906
N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine
CID 102773778
N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine
CID 102772620
N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine
CID 105401081

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine (CID 102772531) is N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine is CCCCCCOCc1ccc(CNCCC)cc1Br.
What is the InChIKey of N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine?
The InChIKey is KWHJMYIOHWZFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-3-5-6-7-11-20-14-16-9-8-15(12-17(16)18)13-19-10-4-2/h8-9,12,19H,3-7,10-11,13-14H2,1-2H3.
What are the key properties of N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine?
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine has a molecular weight of 342.32 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 102772531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).