N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine

C17H28BrNO — CID 102772539

IUPACN-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine
SMILESCCCCCCOCc1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C17H28BrNO/c1-4-5-6-7-10-20-13-16-9-8-15(11-17(16)18)12-19-14(2)3/h8-9,11,14,19H,4-7,10,12-13H2,1-3H3
InChIKeyVXCZLQRJDZJTKF-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.04
Rot. Bonds10

About N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine

N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine (PubChem CID 102772539) 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-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine
PubChem CID102772539
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC NameN-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine
SMILESCCCCCCOCc1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C17H28BrNO/c1-4-5-6-7-10-20-13-16-9-8-15(11-17(16)18)12-19-14(2)3/h8-9,11,14,19H,4-7,10,12-13H2,1-3H3
InChIKeyVXCZLQRJDZJTKF-UHFFFAOYSA-N
XLogP5.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.04
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-(propoxymethyl)phenyl]methyl]propan-2-amine
CID 102772620
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine
CID 102772531
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051
[3-bromo-4-(pentoxymethyl)phenyl]methanamine
CID 102772646
N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine
CID 102773954
N-[[2-(heptoxymethyl)phenyl]methyl]propan-2-amine
CID 63490911
1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine
CID 102772617
N-[[3-bromo-4-(4-methylpentoxymethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 102772501
N-[[3-bromo-4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine
CID 102773044
N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine
CID 63500122
N-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine
CID 103406158
N-[[5-(octoxymethyl)thiophen-2-yl]methyl]propan-2-amine
CID 107558214

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine (CID 102772539) is N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine is CCCCCCOCc1ccc(CNC(C)C)cc1Br.
What is the InChIKey of N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine?
The InChIKey is VXCZLQRJDZJTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-4-5-6-7-10-20-13-16-9-8-15(11-17(16)18)12-19-14(2)3/h8-9,11,14,19H,4-7,10,12-13H2,1-3H3.
What are the key properties of N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine?
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine has a molecular weight of 342.32 g/mol, XLogP of 5.04, 10 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-2-amine is sourced from PubChem (CID 102772539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).