4-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-N-methylaniline

C16H19BrN2 — CID 63786530

IUPAC4-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-N-methylaniline
SMILESCN(Cc1cccc(Br)c1)c1ccc(CCN)cc1
InChIInChI=1S/C16H19BrN2/c1-19(12-14-3-2-4-15(17)11-14)16-7-5-13(6-8-16)9-10-18/h2-8,11H,9-10,12,18H2,1H3
InChIKeyYGVXVZWOVNNIDQ-UHFFFAOYSA-N
MW319.25 g/mol
LogP3.59
Rot. Bonds5

About 4-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-N-methylaniline

4-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-N-methylaniline (PubChem CID 63786530) has the molecular formula C16H19BrN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 4-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-N-methylaniline.

Molecular Properties

Compound Name4-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-N-methylaniline
PubChem CID63786530
Molecular FormulaC16H19BrN2
Molecular Weight319.25 g/mol
Exact Mass318.07
IUPAC Name4-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-N-methylaniline
SMILESCN(Cc1cccc(Br)c1)c1ccc(CCN)cc1
InChIInChI=1S/C16H19BrN2/c1-19(12-14-3-2-4-15(17)11-14)16-7-5-13(6-8-16)9-10-18/h2-8,11H,9-10,12,18H2,1H3
InChIKeyYGVXVZWOVNNIDQ-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-[(4-bromophenyl)methyl]-N-methylaniline
CID 63786890
N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-N-methylaniline
CID 115213189
N-[(3-bromophenyl)methyl]-N,3-dimethylaniline
CID 55193940
5-[(3-bromophenyl)methyl-methylamino]pyridine-2-carbothioamide
CID 115488314
2-amino-5-[(3-bromophenyl)methyl-methylamino]benzamide
CID 61416275
4-(aminomethyl)-N-[(3-chlorophenyl)methyl]-N-methylaniline
CID 61413469
N'-[(3-bromophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 61415516
3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 62971074
4-bromo-1-N-[(3-bromophenyl)methyl]-1-N-methylbenzene-1,2-diamine
CID 61415618
N'-[(3-bromophenyl)methyl]-N'-methylbutane-1,4-diamine
CID 61415517
2-(aminomethyl)-N-[(3-bromophenyl)methyl]-5-chloro-N-methylaniline
CID 63081281
5-[(3-bromophenyl)methyl-methylamino]-N'-hydroxypyridine-2-carboximidamide
CID 136990531

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-N-methylaniline?
The IUPAC name of 4-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-N-methylaniline (CID 63786530) is 4-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-N-methylaniline.
What is the SMILES notation for 4-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-N-methylaniline?
The canonical SMILES for 4-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-N-methylaniline is CN(Cc1cccc(Br)c1)c1ccc(CCN)cc1.
What is the InChIKey of 4-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-N-methylaniline?
The InChIKey is YGVXVZWOVNNIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2/c1-19(12-14-3-2-4-15(17)11-14)16-7-5-13(6-8-16)9-10-18/h2-8,11H,9-10,12,18H2,1H3.
What are the key properties of 4-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-N-methylaniline?
4-(2-aminoethyl)-N-[(3-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-[(3-bromophenyl)methyl]-N-methylaniline is sourced from PubChem (CID 63786530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).