N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine

C14H21BrN2O — CID 103340392

IUPACN-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine
SMILESC=CCN(CCOC)Cc1ccc(CN)cc1Br
InChIInChI=1S/C14H21BrN2O/c1-3-6-17(7-8-18-2)11-13-5-4-12(10-16)9-14(13)15/h3-5,9H,1,6-8,10-11,16H2,2H3
InChIKeyTVCOCVCCWWLDRU-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.54
Rot. Bonds8

About N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine

N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine (PubChem CID 103340392) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine
PubChem CID103340392
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC NameN-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine
SMILESC=CCN(CCOC)Cc1ccc(CN)cc1Br
InChIInChI=1S/C14H21BrN2O/c1-3-6-17(7-8-18-2)11-13-5-4-12(10-16)9-14(13)15/h3-5,9H,1,6-8,10-11,16H2,2H3
InChIKeyTVCOCVCCWWLDRU-UHFFFAOYSA-N
XLogP2.54
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine
CID 103340393
5-bromo-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline
CID 103339483
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 43588490
5-methoxy-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline
CID 103339303
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-prop-2-enylpropan-1-amine
CID 102771722
N-[[4-(aminomethyl)phenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 39149176
[3-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine
CID 103181139
N-benzyl-N-[(2-bromo-4-fluorophenyl)methyl]-2-methoxyethanamine
CID 99174052
2-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl-prop-2-enylamino]ethanol
CID 102771931
5-(aminomethyl)-2-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340767
[3-bromo-4-[[(2-bromophenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 102770348
N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-2-methylsulfanylethanamine
CID 102771838

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine?
The IUPAC name of N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine (CID 103340392) is N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine.
What is the SMILES notation for N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine?
The canonical SMILES for N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine is C=CCN(CCOC)Cc1ccc(CN)cc1Br.
What is the InChIKey of N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine?
The InChIKey is TVCOCVCCWWLDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-3-6-17(7-8-18-2)11-13-5-4-12(10-16)9-14(13)15/h3-5,9H,1,6-8,10-11,16H2,2H3.
What are the key properties of N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine?
N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine has a molecular weight of 313.24 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-(2-methoxyethyl)prop-2-en-1-amine is sourced from PubChem (CID 103340392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).