2-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanal

C19H23NO — CID 87556664

IUPAC2-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanal
SMILESCCC(C=O)c1ccc(-c2ccc(CN(C)C)cc2)cc1
InChIInChI=1S/C19H23NO/c1-4-16(14-21)17-9-11-19(12-10-17)18-7-5-15(6-8-18)13-20(2)3/h5-12,14,16H,4,13H2,1-3H3
InChIKeyBTUGNVXLIKNGKX-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.11
Rot. Bonds6

About 2-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanal

2-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanal (PubChem CID 87556664) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanal.

Molecular Properties

Compound Name2-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanal
PubChem CID87556664
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name2-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanal
SMILESCCC(C=O)c1ccc(-c2ccc(CN(C)C)cc2)cc1
InChIInChI=1S/C19H23NO/c1-4-16(14-21)17-9-11-19(12-10-17)18-7-5-15(6-8-18)13-20(2)3/h5-12,14,16H,4,13H2,1-3H3
InChIKeyBTUGNVXLIKNGKX-UHFFFAOYSA-N
XLogP4.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanal?
The IUPAC name of 2-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanal (CID 87556664) is 2-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanal.
What is the SMILES notation for 2-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanal?
The canonical SMILES for 2-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanal is CCC(C=O)c1ccc(-c2ccc(CN(C)C)cc2)cc1.
What is the InChIKey of 2-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanal?
The InChIKey is BTUGNVXLIKNGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c1-4-16(14-21)17-9-11-19(12-10-17)18-7-5-15(6-8-18)13-20(2)3/h5-12,14,16H,4,13H2,1-3H3.
What are the key properties of 2-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanal?
2-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanal has a molecular weight of 281.40 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanal is sourced from PubChem (CID 87556664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).