N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine

C14H23BrN2O — CID 29241395

IUPACN-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCCCOc1ccc(CNCCN(C)C)cc1Br
InChIInChI=1S/C14H23BrN2O/c1-4-9-18-14-6-5-12(10-13(14)15)11-16-7-8-17(2)3/h5-6,10,16H,4,7-9,11H2,1-3H3
InChIKeyOLFPNNBTOMWSOQ-UHFFFAOYSA-N
MW315.26 g/mol
LogP2.89
Rot. Bonds8

About N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine

N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 29241395) has the molecular formula C14H23BrN2O and a molecular weight of 315.26 g/mol. Its IUPAC name is N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID29241395
Molecular FormulaC14H23BrN2O
Molecular Weight315.26 g/mol
Exact Mass314.10
IUPAC NameN-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCCCOc1ccc(CNCCN(C)C)cc1Br
InChIInChI=1S/C14H23BrN2O/c1-4-9-18-14-6-5-12(10-13(14)15)11-16-7-8-17(2)3/h5-6,10,16H,4,7-9,11H2,1-3H3
InChIKeyOLFPNNBTOMWSOQ-UHFFFAOYSA-N
XLogP2.89
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 52.89
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

3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 114524789
N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 29241414
N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29222849
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450099
N-[(3-bromo-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 29222747
N-[(3-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 82364755
N-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 114524795
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride
CID 2960172
N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine
CID 63501576
N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine
CID 55250050
N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062511
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17057017

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine (CID 29241395) is N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine is CCCOc1ccc(CNCCN(C)C)cc1Br.
What is the InChIKey of N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is OLFPNNBTOMWSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-4-9-18-14-6-5-12(10-13(14)15)11-16-7-8-17(2)3/h5-6,10,16H,4,7-9,11H2,1-3H3.
What are the key properties of N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine?
N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 315.26 g/mol, XLogP of 2.89, 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-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 29241395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).