3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-propoxybenzene-1,3-diamine

C17H21BrN2O — CID 80725040

IUPAC3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(N(C)Cc2ccccc2Br)c1
InChIInChI=1S/C17H21BrN2O/c1-3-8-21-16-10-14(19)9-15(11-16)20(2)12-13-6-4-5-7-17(13)18/h4-7,9-11H,3,8,12,19H2,1-2H3
InChIKeyYAQHISISAGYBNO-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.46
Rot. Bonds6

About 3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-propoxybenzene-1,3-diamine

3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-propoxybenzene-1,3-diamine (PubChem CID 80725040) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-propoxybenzene-1,3-diamine
PubChem CID80725040
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(N(C)Cc2ccccc2Br)c1
InChIInChI=1S/C17H21BrN2O/c1-3-8-21-16-10-14(19)9-15(11-16)20(2)12-13-6-4-5-7-17(13)18/h4-7,9-11H,3,8,12,19H2,1-2H3
InChIKeyYAQHISISAGYBNO-UHFFFAOYSA-N
XLogP4.46
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-[(2-bromophenyl)methyl]-3-N,5-dimethylbenzene-1,3-diamine
CID 112647329
3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine
CID 80794115
3-N-(2-methoxyphenyl)-3-N-methyl-5-propoxybenzene-1,3-diamine
CID 80740132
3-N-(2-bromophenyl)-5-propoxybenzene-1,3-diamine
CID 80723449
5-ethoxy-3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]benzene-1,3-diamine
CID 80730662
N-[(2-bromophenyl)methyl]-N-methyl-3-propoxybenzamide
CID 55770837
3-N-methyl-5-propoxy-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine
CID 80735443
4-N-[(2-bromophenyl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123939
3-N,3-N-bis(2-methylpropyl)-5-propoxybenzene-1,3-diamine
CID 80730638
4-(aminomethyl)-3-bromo-N-[(2-bromophenyl)methyl]-N-methylaniline
CID 107274766
3-N-benzyl-5-methoxy-3-N-methylbenzene-1,3-diamine
CID 80726366
3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-5-propoxybenzene-1,3-diamine
CID 80739495

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-propoxybenzene-1,3-diamine (CID 80725040) is 3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(N(C)Cc2ccccc2Br)c1.
What is the InChIKey of 3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-propoxybenzene-1,3-diamine?
The InChIKey is YAQHISISAGYBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-3-8-21-16-10-14(19)9-15(11-16)20(2)12-13-6-4-5-7-17(13)18/h4-7,9-11H,3,8,12,19H2,1-2H3.
What are the key properties of 3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-propoxybenzene-1,3-diamine?
3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-propoxybenzene-1,3-diamine has a molecular weight of 349.27 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 80725040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).