2-[3-(dimethylamino)propyl-ethylamino]-5-formylbenzonitrile

C15H21N3O — CID 114063316

IUPAC2-[3-(dimethylamino)propyl-ethylamino]-5-formylbenzonitrile
SMILESCCN(CCCN(C)C)c1ccc(C=O)cc1C#N
InChIInChI=1S/C15H21N3O/c1-4-18(9-5-8-17(2)3)15-7-6-13(12-19)10-14(15)11-16/h6-7,10,12H,4-5,8-9H2,1-3H3
InChIKeySJCJMNUCPVLWJQ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.15
Rot. Bonds7

About 2-[3-(dimethylamino)propyl-ethylamino]-5-formylbenzonitrile

2-[3-(dimethylamino)propyl-ethylamino]-5-formylbenzonitrile (PubChem CID 114063316) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl-ethylamino]-5-formylbenzonitrile.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl-ethylamino]-5-formylbenzonitrile
PubChem CID114063316
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-[3-(dimethylamino)propyl-ethylamino]-5-formylbenzonitrile
SMILESCCN(CCCN(C)C)c1ccc(C=O)cc1C#N
InChIInChI=1S/C15H21N3O/c1-4-18(9-5-8-17(2)3)15-7-6-13(12-19)10-14(15)11-16/h6-7,10,12H,4-5,8-9H2,1-3H3
InChIKeySJCJMNUCPVLWJQ-UHFFFAOYSA-N
XLogP2.15
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(Dimethylamino)Benzaldehyde
CID 7479
4-(Diethylamino)benzaldehyde
CID 67114
4-(1-Pyrrolidinyl)benzaldehyde
CID 104037
1-Methyl-1,2,3,4-tetrahydroquinoline-6-carbaldehyde
CID 2793014
4-(4-Methylpiperazin-1-yl)benzaldehyde
CID 736533
4-(Azepan-1-yl)benzaldehyde
CID 2507867
4-(Piperidin-1-yl)benzaldehyde
CID 291354
Propanenitrile, 3-[(4-formylphenyl)methylamino]-
CID 66744
4-(Dipropylamino)benzaldehyde
CID 69171
4-[Ethyl(phenylmethyl)amino]benzaldehyde
CID 282269
3-(Ethyl(4-formyl-3-methylphenyl)amino)propiononitrile
CID 67078
Propanenitrile, 3,3'-[(4-formylphenyl)imino]bis-
CID 87070

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl-ethylamino]-5-formylbenzonitrile?
The IUPAC name of 2-[3-(dimethylamino)propyl-ethylamino]-5-formylbenzonitrile (CID 114063316) is 2-[3-(dimethylamino)propyl-ethylamino]-5-formylbenzonitrile.
What is the SMILES notation for 2-[3-(dimethylamino)propyl-ethylamino]-5-formylbenzonitrile?
The canonical SMILES for 2-[3-(dimethylamino)propyl-ethylamino]-5-formylbenzonitrile is CCN(CCCN(C)C)c1ccc(C=O)cc1C#N.
What is the InChIKey of 2-[3-(dimethylamino)propyl-ethylamino]-5-formylbenzonitrile?
The InChIKey is SJCJMNUCPVLWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-4-18(9-5-8-17(2)3)15-7-6-13(12-19)10-14(15)11-16/h6-7,10,12H,4-5,8-9H2,1-3H3.
What are the key properties of 2-[3-(dimethylamino)propyl-ethylamino]-5-formylbenzonitrile?
2-[3-(dimethylamino)propyl-ethylamino]-5-formylbenzonitrile has a molecular weight of 259.35 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl-ethylamino]-5-formylbenzonitrile is sourced from PubChem (CID 114063316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).