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

C16H27BrN2O — CID 114524795

IUPACN-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine
SMILESCN(C)CCCOc1ccc(CNC(C)(C)C)cc1Br
InChIInChI=1S/C16H27BrN2O/c1-16(2,3)18-12-13-7-8-15(14(17)11-13)20-10-6-9-19(4)5/h7-8,11,18H,6,9-10,12H2,1-5H3
InChIKeyKSIZAOGUPXCPKZ-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.67
Rot. Bonds7

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

N-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 114524795) has the molecular formula C16H27BrN2O and a molecular weight of 343.31 g/mol. Its IUPAC name is N-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine
PubChem CID114524795
Molecular FormulaC16H27BrN2O
Molecular Weight343.31 g/mol
Exact Mass342.13
IUPAC NameN-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine
SMILESCN(C)CCCOc1ccc(CNC(C)(C)C)cc1Br
InChIInChI=1S/C16H27BrN2O/c1-16(2,3)18-12-13-7-8-15(14(17)11-13)20-10-6-9-19(4)5/h7-8,11,18H,6,9-10,12H2,1-5H3
InChIKeyKSIZAOGUPXCPKZ-UHFFFAOYSA-N
XLogP3.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.67
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-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 64552489
N-[[3-bromo-4-[3-(dimethylamino)propoxymethyl]phenyl]methyl]-2-methylpropan-2-amine
CID 102773124
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]ethanol
CID 63063539
3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide
CID 63063890
3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 114524789
N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63190499
N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 55147973
1-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 63061654
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile
CID 55146051
N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 29241395
N-[[3-bromo-4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 55146050
N-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63062502

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine (CID 114524795) is N-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine is CN(C)CCCOc1ccc(CNC(C)(C)C)cc1Br.
What is the InChIKey of N-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is KSIZAOGUPXCPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O/c1-16(2,3)18-12-13-7-8-15(14(17)11-13)20-10-6-9-19(4)5/h7-8,11,18H,6,9-10,12H2,1-5H3.
What are the key properties of N-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 343.31 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 114524795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).