N-[(3-bromophenyl)methyl]-N'-methyl-N'-phenylethane-1,2-diamine

C16H19BrN2 — CID 112823297

IUPACN-[(3-bromophenyl)methyl]-N'-methyl-N'-phenylethane-1,2-diamine
SMILESCN(CCNCc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C16H19BrN2/c1-19(16-8-3-2-4-9-16)11-10-18-13-14-6-5-7-15(17)12-14/h2-9,12,18H,10-11,13H2,1H3
InChIKeyQEICKCRNDYCUNJ-UHFFFAOYSA-N
MW319.25 g/mol
LogP3.68
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-N'-methyl-N'-phenylethane-1,2-diamine

N-[(3-bromophenyl)methyl]-N'-methyl-N'-phenylethane-1,2-diamine (PubChem CID 112823297) has the molecular formula C16H19BrN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N'-methyl-N'-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N'-methyl-N'-phenylethane-1,2-diamine
PubChem CID112823297
Molecular FormulaC16H19BrN2
Molecular Weight319.25 g/mol
Exact Mass318.07
IUPAC NameN-[(3-bromophenyl)methyl]-N'-methyl-N'-phenylethane-1,2-diamine
SMILESCN(CCNCc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C16H19BrN2/c1-19(16-8-3-2-4-9-16)11-10-18-13-14-6-5-7-15(17)12-14/h2-9,12,18H,10-11,13H2,1H3
InChIKeyQEICKCRNDYCUNJ-UHFFFAOYSA-N
XLogP3.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-(2-benzylsulfanylethyl)-N'-methyl-N'-phenylethane-1,2-diamine
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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N'-methyl-N'-phenylethane-1,2-diamine?
The IUPAC name of N-[(3-bromophenyl)methyl]-N'-methyl-N'-phenylethane-1,2-diamine (CID 112823297) is N-[(3-bromophenyl)methyl]-N'-methyl-N'-phenylethane-1,2-diamine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N'-methyl-N'-phenylethane-1,2-diamine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N'-methyl-N'-phenylethane-1,2-diamine is CN(CCNCc1cccc(Br)c1)c1ccccc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N'-methyl-N'-phenylethane-1,2-diamine?
The InChIKey is QEICKCRNDYCUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2/c1-19(16-8-3-2-4-9-16)11-10-18-13-14-6-5-7-15(17)12-14/h2-9,12,18H,10-11,13H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-N'-methyl-N'-phenylethane-1,2-diamine?
N-[(3-bromophenyl)methyl]-N'-methyl-N'-phenylethane-1,2-diamine has a molecular weight of 319.25 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N'-methyl-N'-phenylethane-1,2-diamine is sourced from PubChem (CID 112823297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).