N-[[3-bromo-4-(4-methylpentoxymethyl)phenyl]methyl]-2-methylpropan-2-amine

C18H30BrNO — CID 102772501

IUPACN-[[3-bromo-4-(4-methylpentoxymethyl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)CCCOCc1ccc(CNC(C)(C)C)cc1Br
InChIInChI=1S/C18H30BrNO/c1-14(2)7-6-10-21-13-16-9-8-15(11-17(16)19)12-20-18(3,4)5/h8-9,11,14,20H,6-7,10,12-13H2,1-5H3
InChIKeyBYTQCAYBQHLKDI-UHFFFAOYSA-N
MW356.35 g/mol
LogP5.29
Rot. Bonds8

About N-[[3-bromo-4-(4-methylpentoxymethyl)phenyl]methyl]-2-methylpropan-2-amine

N-[[3-bromo-4-(4-methylpentoxymethyl)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 102772501) has the molecular formula C18H30BrNO and a molecular weight of 356.35 g/mol. Its IUPAC name is N-[[3-bromo-4-(4-methylpentoxymethyl)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(4-methylpentoxymethyl)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID102772501
Molecular FormulaC18H30BrNO
Molecular Weight356.35 g/mol
Exact Mass355.15
IUPAC NameN-[[3-bromo-4-(4-methylpentoxymethyl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)CCCOCc1ccc(CNC(C)(C)C)cc1Br
InChIInChI=1S/C18H30BrNO/c1-14(2)7-6-10-21-13-16-9-8-15(11-17(16)19)12-20-18(3,4)5/h8-9,11,14,20H,6-7,10,12-13H2,1-5H3
InChIKeyBYTQCAYBQHLKDI-UHFFFAOYSA-N
XLogP5.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.35
LogP ≤ 55.29
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-[3-(dimethylamino)propoxymethyl]phenyl]methyl]-2-methylpropan-2-amine
CID 102773124
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine
CID 102772539
N-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 102774007
1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine
CID 102772617
N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine
CID 102772620
1-[3-bromo-4-(2-cyclobutylethoxymethyl)phenyl]-N-methylmethanamine
CID 106206004
2-methyl-N-[[6-(4-methylpentoxy)-3-pyridinyl]methyl]propan-2-amine
CID 62292186
N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 102771946
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine
CID 102772531
N-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine
CID 83155824
N-[[2-bromo-4-[(tert-butylamino)methyl]phenyl]methyl]-N-ethylcyclopropanamine
CID 102769560
N-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine
CID 103406158

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(4-methylpentoxymethyl)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-bromo-4-(4-methylpentoxymethyl)phenyl]methyl]-2-methylpropan-2-amine (CID 102772501) is N-[[3-bromo-4-(4-methylpentoxymethyl)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-(4-methylpentoxymethyl)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-bromo-4-(4-methylpentoxymethyl)phenyl]methyl]-2-methylpropan-2-amine is CC(C)CCCOCc1ccc(CNC(C)(C)C)cc1Br.
What is the InChIKey of N-[[3-bromo-4-(4-methylpentoxymethyl)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is BYTQCAYBQHLKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO/c1-14(2)7-6-10-21-13-16-9-8-15(11-17(16)19)12-20-18(3,4)5/h8-9,11,14,20H,6-7,10,12-13H2,1-5H3.
What are the key properties of N-[[3-bromo-4-(4-methylpentoxymethyl)phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-bromo-4-(4-methylpentoxymethyl)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 356.35 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(4-methylpentoxymethyl)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 102772501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).