4-amino-4-(3,4-dichlorophenyl)heptanal

C13H17Cl2NO — CID 143506221

IUPAC4-amino-4-(3,4-dichlorophenyl)heptanal
SMILESCCCC(N)(CCC=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO/c1-2-6-13(16,7-3-8-17)10-4-5-11(14)12(15)9-10/h4-5,8-9H,2-3,6-7,16H2,1H3
InChIKeyBCJPJFWCGYNKSE-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.93
Rot. Bonds6

About 4-amino-4-(3,4-dichlorophenyl)heptanal

4-amino-4-(3,4-dichlorophenyl)heptanal (PubChem CID 143506221) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 4-amino-4-(3,4-dichlorophenyl)heptanal.

Molecular Properties

Compound Name4-amino-4-(3,4-dichlorophenyl)heptanal
PubChem CID143506221
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name4-amino-4-(3,4-dichlorophenyl)heptanal
SMILESCCCC(N)(CCC=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO/c1-2-6-13(16,7-3-8-17)10-4-5-11(14)12(15)9-10/h4-5,8-9H,2-3,6-7,16H2,1H3
InChIKeyBCJPJFWCGYNKSE-UHFFFAOYSA-N
XLogP3.93
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichlorophenyl)-N-(2-methylpropyl)-2-propylpentan-1-amine
CID 63510738
(4R)-4-(4-chlorophenyl)-4-methylhexanal
CID 164682800
2-(3,4-dichlorophenyl)-2-methylpropan-1-amine
CID 13290303
4-(4-chlorophenyl)-4,5-dimethylhexanal
CID 90940577
3-(3,4-dichlorophenyl)-2,2-dimethylpropanal
CID 14181025
(2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide
CID 67695534
N-[2-(3,4-dichlorophenyl)-2,2-difluoroethyl]propan-1-amine
CID 83108459
3-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]propanal
CID 117329588
1,1,4,4-tetrakis(3,4-dichlorophenyl)butane-1,4-diol
CID 154188534
(2S)-2-amino-2-(3,4-dichlorophenyl)propanoic acid;hydrochloride
CID 68715954
(2S)-2-(3,4-dichlorophenyl)butan-2-ol
CID 94471655
(3,4-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]carbamic acid
CID 87858212

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3,4-dichlorophenyl)heptanal?
The IUPAC name of 4-amino-4-(3,4-dichlorophenyl)heptanal (CID 143506221) is 4-amino-4-(3,4-dichlorophenyl)heptanal.
What is the SMILES notation for 4-amino-4-(3,4-dichlorophenyl)heptanal?
The canonical SMILES for 4-amino-4-(3,4-dichlorophenyl)heptanal is CCCC(N)(CCC=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-amino-4-(3,4-dichlorophenyl)heptanal?
The InChIKey is BCJPJFWCGYNKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-2-6-13(16,7-3-8-17)10-4-5-11(14)12(15)9-10/h4-5,8-9H,2-3,6-7,16H2,1H3.
What are the key properties of 4-amino-4-(3,4-dichlorophenyl)heptanal?
4-amino-4-(3,4-dichlorophenyl)heptanal has a molecular weight of 274.19 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3,4-dichlorophenyl)heptanal is sourced from PubChem (CID 143506221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).