N'-[(3-bromo-5-methylphenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine

C14H23BrN2O — CID 104851463

IUPACN'-[(3-bromo-5-methylphenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCNCCN(C)Cc1cc(C)cc(Br)c1
InChIInChI=1S/C14H23BrN2O/c1-12-8-13(10-14(15)9-12)11-17(2)6-4-16-5-7-18-3/h8-10,16H,4-7,11H2,1-3H3
InChIKeyJUWDAPAOLVZHAB-UHFFFAOYSA-N
MW315.26 g/mol
LogP2.43
Rot. Bonds8

About N'-[(3-bromo-5-methylphenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine

N'-[(3-bromo-5-methylphenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine (PubChem CID 104851463) has the molecular formula C14H23BrN2O and a molecular weight of 315.26 g/mol. Its IUPAC name is N'-[(3-bromo-5-methylphenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3-bromo-5-methylphenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine
PubChem CID104851463
Molecular FormulaC14H23BrN2O
Molecular Weight315.26 g/mol
Exact Mass314.10
IUPAC NameN'-[(3-bromo-5-methylphenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCNCCN(C)Cc1cc(C)cc(Br)c1
InChIInChI=1S/C14H23BrN2O/c1-12-8-13(10-14(15)9-12)11-17(2)6-4-16-5-7-18-3/h8-10,16H,4-7,11H2,1-3H3
InChIKeyJUWDAPAOLVZHAB-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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

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CID 2215605
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(2-Aminoethyl)((3-bromophenyl)methyl)ethylamine
CID 66568274
1-[[3-Bromo-5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 460356
(3-Bromobenzyl)(2-methoxy-1-methylethyl)amine
CID 2850413
(2-Bromobenzyl)(2-methoxy-1-methylethyl)amine
CID 2850590
N-(3-bromobenzyl)-3-(morpholin-4-yl)propan-1-amine
CID 2990084
N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-2-morpholin-4-ylpropan-1-amine
CID 28625139
N-[(3-bromophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine
CID 78871629
(3S)-N-[(2-bromo-3-methylphenyl)methyl]oxolan-3-amine
CID 99830470
[(3-Bromo-4-fluorophenyl)methyl](2-methoxyethyl)amine
CID 28426383
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CID 102696929

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-5-methylphenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[(3-bromo-5-methylphenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine (CID 104851463) is N'-[(3-bromo-5-methylphenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[(3-bromo-5-methylphenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[(3-bromo-5-methylphenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine is COCCNCCN(C)Cc1cc(C)cc(Br)c1.
What is the InChIKey of N'-[(3-bromo-5-methylphenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The InChIKey is JUWDAPAOLVZHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-12-8-13(10-14(15)9-12)11-17(2)6-4-16-5-7-18-3/h8-10,16H,4-7,11H2,1-3H3.
What are the key properties of N'-[(3-bromo-5-methylphenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
N'-[(3-bromo-5-methylphenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine has a molecular weight of 315.26 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-5-methylphenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 104851463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).