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

C17H29BrN2O — CID 29241414

IUPACN-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCCOc1ccc(CNCCCN(CC)CC)cc1Br
InChIInChI=1S/C17H29BrN2O/c1-4-12-21-17-9-8-15(13-16(17)18)14-19-10-7-11-20(5-2)6-3/h8-9,13,19H,4-7,10-12,14H2,1-3H3
InChIKeyAPYSAFBCNNPRQX-UHFFFAOYSA-N
MW357.34 g/mol
LogP4.06
Rot. Bonds11

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

N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 29241414) has the molecular formula C17H29BrN2O and a molecular weight of 357.34 g/mol. Its IUPAC name is N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID29241414
Molecular FormulaC17H29BrN2O
Molecular Weight357.34 g/mol
Exact Mass356.15
IUPAC NameN-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCCOc1ccc(CNCCCN(CC)CC)cc1Br
InChIInChI=1S/C17H29BrN2O/c1-4-12-21-17-9-8-15(13-16(17)18)14-19-10-7-11-20(5-2)6-3/h8-9,13,19H,4-7,10-12,14H2,1-3H3
InChIKeyAPYSAFBCNNPRQX-UHFFFAOYSA-N
XLogP4.06
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 54.06
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-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215323
N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 29241395
3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 114524789
N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29222849
N-[(3-bromo-4-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 29222813
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-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine
CID 63501576
N',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine
CID 43235528
3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol
CID 55147198
2-[2-bromo-4-(ethylaminomethyl)phenoxy]ethanol
CID 63044980
N-[(3,5-dibromo-2-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 29241691

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine (CID 29241414) is N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine is CCCOc1ccc(CNCCCN(CC)CC)cc1Br.
What is the InChIKey of N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is APYSAFBCNNPRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2O/c1-4-12-21-17-9-8-15(13-16(17)18)14-19-10-7-11-20(5-2)6-3/h8-9,13,19H,4-7,10-12,14H2,1-3H3.
What are the key properties of N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 357.34 g/mol, XLogP of 4.06, 11 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'-diethylpropane-1,3-diamine is sourced from PubChem (CID 29241414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).