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

C17H29BrN2O — CID 102773124

IUPACN-[[3-bromo-4-[3-(dimethylamino)propoxymethyl]phenyl]methyl]-2-methylpropan-2-amine
SMILESCN(C)CCCOCc1ccc(CNC(C)(C)C)cc1Br
InChIInChI=1S/C17H29BrN2O/c1-17(2,3)19-12-14-7-8-15(16(18)11-14)13-21-10-6-9-20(4)5/h7-8,11,19H,6,9-10,12-13H2,1-5H3
InChIKeyCELJHQLTUXKCDW-UHFFFAOYSA-N
MW357.34 g/mol
LogP3.81
Rot. Bonds8

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

N-[[3-bromo-4-[3-(dimethylamino)propoxymethyl]phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 102773124) has the molecular formula C17H29BrN2O and a molecular weight of 357.34 g/mol. Its IUPAC name is N-[[3-bromo-4-[3-(dimethylamino)propoxymethyl]phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[3-(dimethylamino)propoxymethyl]phenyl]methyl]-2-methylpropan-2-amine
PubChem CID102773124
Molecular FormulaC17H29BrN2O
Molecular Weight357.34 g/mol
Exact Mass356.15
IUPAC NameN-[[3-bromo-4-[3-(dimethylamino)propoxymethyl]phenyl]methyl]-2-methylpropan-2-amine
SMILESCN(C)CCCOCc1ccc(CNC(C)(C)C)cc1Br
InChIInChI=1S/C17H29BrN2O/c1-17(2,3)19-12-14-7-8-15(16(18)11-14)13-21-10-6-9-20(4)5/h7-8,11,19H,6,9-10,12-13H2,1-5H3
InChIKeyCELJHQLTUXKCDW-UHFFFAOYSA-N
XLogP3.81
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.81
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-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 114524795
N-[[3-bromo-4-(4-methylpentoxymethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 102772501
N-[[5-[3-(dimethylamino)propoxymethyl]furan-2-yl]methyl]-2-methylpropan-2-amine
CID 62459166
N-[[2-bromo-4-[(tert-butylamino)methyl]phenyl]methyl]-N-ethylcyclopropanamine
CID 102769560
1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine
CID 102772617
N-[[2-[2-(dimethylamino)ethoxymethyl]phenyl]methyl]-2-methylpropan-2-amine
CID 62460379
N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 55147973
N-[[3-bromo-4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 64552489
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
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]ethanol
CID 63063539
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine
CID 102772539

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[3-(dimethylamino)propoxymethyl]phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-bromo-4-[3-(dimethylamino)propoxymethyl]phenyl]methyl]-2-methylpropan-2-amine (CID 102773124) is N-[[3-bromo-4-[3-(dimethylamino)propoxymethyl]phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-[3-(dimethylamino)propoxymethyl]phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-bromo-4-[3-(dimethylamino)propoxymethyl]phenyl]methyl]-2-methylpropan-2-amine is CN(C)CCCOCc1ccc(CNC(C)(C)C)cc1Br.
What is the InChIKey of N-[[3-bromo-4-[3-(dimethylamino)propoxymethyl]phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is CELJHQLTUXKCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2O/c1-17(2,3)19-12-14-7-8-15(16(18)11-14)13-21-10-6-9-20(4)5/h7-8,11,19H,6,9-10,12-13H2,1-5H3.
What are the key properties of N-[[3-bromo-4-[3-(dimethylamino)propoxymethyl]phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-bromo-4-[3-(dimethylamino)propoxymethyl]phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 357.34 g/mol, XLogP of 3.81, 8 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)propoxymethyl]phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 102773124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).