3-[(3-bromophenyl)methyl-[2-(diethylamino)ethyl]amino]propanal

C16H25BrN2O — CID 90964944

IUPAC3-[(3-bromophenyl)methyl-[2-(diethylamino)ethyl]amino]propanal
SMILESCCN(CC)CCN(CCC=O)Cc1cccc(Br)c1
InChIInChI=1S/C16H25BrN2O/c1-3-18(4-2)10-11-19(9-6-12-20)14-15-7-5-8-16(17)13-15/h5,7-8,12-13H,3-4,6,9-11,14H2,1-2H3
InChIKeyCHFPOUWPDLYIJE-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.18
Rot. Bonds10

About 3-[(3-bromophenyl)methyl-[2-(diethylamino)ethyl]amino]propanal

3-[(3-bromophenyl)methyl-[2-(diethylamino)ethyl]amino]propanal (PubChem CID 90964944) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl-[2-(diethylamino)ethyl]amino]propanal.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl-[2-(diethylamino)ethyl]amino]propanal
PubChem CID90964944
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name3-[(3-bromophenyl)methyl-[2-(diethylamino)ethyl]amino]propanal
SMILESCCN(CC)CCN(CCC=O)Cc1cccc(Br)c1
InChIInChI=1S/C16H25BrN2O/c1-3-18(4-2)10-11-19(9-6-12-20)14-15-7-5-8-16(17)13-15/h5,7-8,12-13H,3-4,6,9-11,14H2,1-2H3
InChIKeyCHFPOUWPDLYIJE-UHFFFAOYSA-N
XLogP3.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3-bromophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
CID 782623
N-[(3-bromophenyl)methyl]-N-propylpropan-1-amine
CID 60684600
N-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine
CID 6426450
(E)-N-[(3-bromophenyl)methyl]-3-chloro-N-ethylprop-2-en-1-amine
CID 15290085
N-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215009
N-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine
CID 55182943
N'-[(3-bromophenyl)methyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 55009385
4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline
CID 43459560
N'-[[3-(aminomethyl)phenyl]methyl]-N'-[(3-bromophenyl)methyl]-N,N-dimethylethane-1,2-diamine
CID 143170343
1-bromo-3-ethylbenzene;ethane
CID 143778556
N-benzyl-N-[(3-bromophenyl)methyl]formamide
CID 87851902
N-[(3-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
CID 79715386

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl-[2-(diethylamino)ethyl]amino]propanal?
The IUPAC name of 3-[(3-bromophenyl)methyl-[2-(diethylamino)ethyl]amino]propanal (CID 90964944) is 3-[(3-bromophenyl)methyl-[2-(diethylamino)ethyl]amino]propanal.
What is the SMILES notation for 3-[(3-bromophenyl)methyl-[2-(diethylamino)ethyl]amino]propanal?
The canonical SMILES for 3-[(3-bromophenyl)methyl-[2-(diethylamino)ethyl]amino]propanal is CCN(CC)CCN(CCC=O)Cc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methyl-[2-(diethylamino)ethyl]amino]propanal?
The InChIKey is CHFPOUWPDLYIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-3-18(4-2)10-11-19(9-6-12-20)14-15-7-5-8-16(17)13-15/h5,7-8,12-13H,3-4,6,9-11,14H2,1-2H3.
What are the key properties of 3-[(3-bromophenyl)methyl-[2-(diethylamino)ethyl]amino]propanal?
3-[(3-bromophenyl)methyl-[2-(diethylamino)ethyl]amino]propanal has a molecular weight of 341.29 g/mol, XLogP of 3.18, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl-[2-(diethylamino)ethyl]amino]propanal is sourced from PubChem (CID 90964944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).