4-(2-aminoethyl)-N-[(4-bromophenyl)methyl]-N-methylaniline

C16H19BrN2 — CID 63786890

IUPAC4-(2-aminoethyl)-N-[(4-bromophenyl)methyl]-N-methylaniline
SMILESCN(Cc1ccc(Br)cc1)c1ccc(CCN)cc1
InChIInChI=1S/C16H19BrN2/c1-19(12-14-2-6-15(17)7-3-14)16-8-4-13(5-9-16)10-11-18/h2-9H,10-12,18H2,1H3
InChIKeyHTZOFGOKJZNRTB-UHFFFAOYSA-N
MW319.25 g/mol
LogP3.59
Rot. Bonds5

About 4-(2-aminoethyl)-N-[(4-bromophenyl)methyl]-N-methylaniline

4-(2-aminoethyl)-N-[(4-bromophenyl)methyl]-N-methylaniline (PubChem CID 63786890) has the molecular formula C16H19BrN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 4-(2-aminoethyl)-N-[(4-bromophenyl)methyl]-N-methylaniline.

Molecular Properties

Compound Name4-(2-aminoethyl)-N-[(4-bromophenyl)methyl]-N-methylaniline
PubChem CID63786890
Molecular FormulaC16H19BrN2
Molecular Weight319.25 g/mol
Exact Mass318.07
IUPAC Name4-(2-aminoethyl)-N-[(4-bromophenyl)methyl]-N-methylaniline
SMILESCN(Cc1ccc(Br)cc1)c1ccc(CCN)cc1
InChIInChI=1S/C16H19BrN2/c1-19(12-14-2-6-15(17)7-3-14)16-8-4-13(5-9-16)10-11-18/h2-9H,10-12,18H2,1H3
InChIKeyHTZOFGOKJZNRTB-UHFFFAOYSA-N
XLogP3.59
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-N-methylaniline
CID 63786530
N-[(4-bromophenyl)methyl]-4-(chloromethyl)-N-methylaniline
CID 63540991
4-(1-aminoethyl)-N-[(4-bromophenyl)methyl]-N-methylaniline
CID 61415399
4-(aminomethyl)-N-[(4-bromophenyl)methyl]-3-fluoro-N-methylaniline
CID 115366742
4-(2-aminoethyl)-N-methyl-N-(2-methylpropyl)aniline
CID 63782370
2-(2-aminoethyl)-N-[(4-bromophenyl)methyl]-5-chloro-N-methylaniline
CID 114861618
2-(2-aminoethyl)-5-bromo-N-methyl-N-[(4-methylphenyl)methyl]aniline
CID 63783047
N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-N-methylaniline
CID 115213189
4-(2-aminoethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline
CID 79493669
4-(2-aminoethyl)-N-[(4-chlorophenyl)methyl]-N,3-dimethylaniline
CID 63785395
2-(aminomethyl)-4-bromo-N-[(4-bromophenyl)methyl]-N-methylaniline
CID 114889527
4-N-[(4-bromophenyl)methyl]-4-N-methyl-2-propan-2-yloxybenzene-1,4-diamine
CID 83004684

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-N-[(4-bromophenyl)methyl]-N-methylaniline?
The IUPAC name of 4-(2-aminoethyl)-N-[(4-bromophenyl)methyl]-N-methylaniline (CID 63786890) is 4-(2-aminoethyl)-N-[(4-bromophenyl)methyl]-N-methylaniline.
What is the SMILES notation for 4-(2-aminoethyl)-N-[(4-bromophenyl)methyl]-N-methylaniline?
The canonical SMILES for 4-(2-aminoethyl)-N-[(4-bromophenyl)methyl]-N-methylaniline is CN(Cc1ccc(Br)cc1)c1ccc(CCN)cc1.
What is the InChIKey of 4-(2-aminoethyl)-N-[(4-bromophenyl)methyl]-N-methylaniline?
The InChIKey is HTZOFGOKJZNRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2/c1-19(12-14-2-6-15(17)7-3-14)16-8-4-13(5-9-16)10-11-18/h2-9H,10-12,18H2,1H3.
What are the key properties of 4-(2-aminoethyl)-N-[(4-bromophenyl)methyl]-N-methylaniline?
4-(2-aminoethyl)-N-[(4-bromophenyl)methyl]-N-methylaniline has a molecular weight of 319.25 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-N-[(4-bromophenyl)methyl]-N-methylaniline is sourced from PubChem (CID 63786890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).