N'-benzyl-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-N'-methylpropane-1,3-diamine

C21H25BrN2O — CID 122176993

IUPACN'-benzyl-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
SMILESC#CCOc1ccc(Br)cc1CNCCCN(C)Cc1ccccc1
InChIInChI=1S/C21H25BrN2O/c1-3-14-25-21-11-10-20(22)15-19(21)16-23-12-7-13-24(2)17-18-8-5-4-6-9-18/h1,4-6,8-11,15,23H,7,12-14,16-17H2,2H3
InChIKeyRBFKLRMRUVENEX-UHFFFAOYSA-N
MW401.35 g/mol
LogP4.07
Rot. Bonds10

About N'-benzyl-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-N'-methylpropane-1,3-diamine

N'-benzyl-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-N'-methylpropane-1,3-diamine (PubChem CID 122176993) has the molecular formula C21H25BrN2O and a molecular weight of 401.35 g/mol. Its IUPAC name is N'-benzyl-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-benzyl-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
PubChem CID122176993
Molecular FormulaC21H25BrN2O
Molecular Weight401.35 g/mol
Exact Mass400.12
IUPAC NameN'-benzyl-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
SMILESC#CCOc1ccc(Br)cc1CNCCCN(C)Cc1ccccc1
InChIInChI=1S/C21H25BrN2O/c1-3-14-25-21-11-10-20(22)15-19(21)16-23-12-7-13-24(2)17-18-8-5-4-6-9-18/h1,4-6,8-11,15,23H,7,12-14,16-17H2,2H3
InChIKeyRBFKLRMRUVENEX-UHFFFAOYSA-N
XLogP4.07
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol
CID 103924218
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine
CID 63452338
methyl 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butanoate
CID 60782506
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639384
1-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105414636
1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 60659044
N'-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
CID 119111480
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694426
4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide
CID 119111453
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine
CID 4716809
2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide
CID 115593652
1-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934354

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-benzyl-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-N'-methylpropane-1,3-diamine (CID 122176993) is N'-benzyl-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-benzyl-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-benzyl-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-N'-methylpropane-1,3-diamine is C#CCOc1ccc(Br)cc1CNCCCN(C)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-N'-methylpropane-1,3-diamine?
The InChIKey is RBFKLRMRUVENEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O/c1-3-14-25-21-11-10-20(22)15-19(21)16-23-12-7-13-24(2)17-18-8-5-4-6-9-18/h1,4-6,8-11,15,23H,7,12-14,16-17H2,2H3.
What are the key properties of N'-benzyl-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-N'-methylpropane-1,3-diamine?
N'-benzyl-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-N'-methylpropane-1,3-diamine has a molecular weight of 401.35 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 122176993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).