(1S,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-4H-naphthalene-1-carbaldehyde

C18H15Cl2NO — CID 146590666

IUPAC(1S,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-4H-naphthalene-1-carbaldehyde
SMILESCN[C@@]1(C=O)C=C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C18H15Cl2NO/c1-21-18(11-22)9-8-13(14-4-2-3-5-15(14)18)12-6-7-16(19)17(20)10-12/h2-11,13,21H,1H3/t13-,18+/m0/s1
InChIKeyYHCZYNKKJPJFDZ-SCLBCKFNSA-N
MW332.23 g/mol
LogP4.31
Rot. Bonds3

About (1S,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-4H-naphthalene-1-carbaldehyde

(1S,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-4H-naphthalene-1-carbaldehyde (PubChem CID 146590666) has the molecular formula C18H15Cl2NO and a molecular weight of 332.23 g/mol. Its IUPAC name is (1S,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-4H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-4H-naphthalene-1-carbaldehyde
PubChem CID146590666
Molecular FormulaC18H15Cl2NO
Molecular Weight332.23 g/mol
Exact Mass331.05
IUPAC Name(1S,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-4H-naphthalene-1-carbaldehyde
SMILESCN[C@@]1(C=O)C=C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C18H15Cl2NO/c1-21-18(11-22)9-8-13(14-4-2-3-5-15(14)18)12-6-7-16(19)17(20)10-12/h2-11,13,21H,1H3/t13-,18+/m0/s1
InChIKeyYHCZYNKKJPJFDZ-SCLBCKFNSA-N
XLogP4.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-Dichlorophenyl)-4-(methylamino)cyclohexan-1-one
CID 20453482
1-[6-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride
CID 22168076
1-[6-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 22168077
N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methylbenzamide
CID 22405745
2-(3,4-dichlorophenyl)-1-[(1R)-3-[(dimethylamino)methyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone
CID 54561931
(1R,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-3,4-dihydro-1H-naphthalen-2-one
CID 57271478
2-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetaldehyde
CID 58129634
1-[7-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 67869400
1-Dimethylamino-eth-1-yl-2-(3,4-dichlorophenyl)acetyl-1,2,3,4-tetrahydroisoquinoline
CID 67869533
2-(3,4-dichlorophenyl)-1-[(1R)-3-[(dimethylamino)methyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;hydrochloride
CID 67931502
2-(3,4-dichlorophenyl)-1-[(1R)-3-(dimethylamino)-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride
CID 70437523
N-benzyl-2-(3,4-dichlorophenyl)propanamide
CID 70541496

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-4H-naphthalene-1-carbaldehyde?
The IUPAC name of (1S,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-4H-naphthalene-1-carbaldehyde (CID 146590666) is (1S,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-4H-naphthalene-1-carbaldehyde.
What is the SMILES notation for (1S,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-4H-naphthalene-1-carbaldehyde?
The canonical SMILES for (1S,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-4H-naphthalene-1-carbaldehyde is CN[C@@]1(C=O)C=C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of (1S,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-4H-naphthalene-1-carbaldehyde?
The InChIKey is YHCZYNKKJPJFDZ-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H15Cl2NO/c1-21-18(11-22)9-8-13(14-4-2-3-5-15(14)18)12-6-7-16(19)17(20)10-12/h2-11,13,21H,1H3/t13-,18+/m0/s1.
What are the key properties of (1S,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-4H-naphthalene-1-carbaldehyde?
(1S,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-4H-naphthalene-1-carbaldehyde has a molecular weight of 332.23 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-4H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 146590666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).