N-[2-(3,4-dichlorophenyl)-4-(methylamino)butyl]formamide

C12H16Cl2N2O — CID 22636685

IUPACN-[2-(3,4-dichlorophenyl)-4-(methylamino)butyl]formamide
SMILESCNCCC(CNC=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2O/c1-15-5-4-10(7-16-8-17)9-2-3-11(13)12(14)6-9/h2-3,6,8,10,15H,4-5,7H2,1H3,(H,16,17)
InChIKeyKFIRENYZNNHXOW-UHFFFAOYSA-N
MW275.18 g/mol
LogP2.43
Rot. Bonds7

About N-[2-(3,4-dichlorophenyl)-4-(methylamino)butyl]formamide

N-[2-(3,4-dichlorophenyl)-4-(methylamino)butyl]formamide (PubChem CID 22636685) has the molecular formula C12H16Cl2N2O and a molecular weight of 275.18 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-(methylamino)butyl]formamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-(methylamino)butyl]formamide
PubChem CID22636685
Molecular FormulaC12H16Cl2N2O
Molecular Weight275.18 g/mol
Exact Mass274.06
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-(methylamino)butyl]formamide
SMILESCNCCC(CNC=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2O/c1-15-5-4-10(7-16-8-17)9-2-3-11(13)12(14)6-9/h2-3,6,8,10,15H,4-5,7H2,1H3,(H,16,17)
InChIKeyKFIRENYZNNHXOW-UHFFFAOYSA-N
XLogP2.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[benzyl(methyl)amino]-2-(3,4-dichlorophenyl)butyl]formamide
CID 22636687
3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol
CID 10824416
(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol
CID 20794252
2-(3,4-dichlorophenyl)-N-methylbutan-1-amine
CID 23202154
1-(3,4-dichlorophenyl)-N,N'-dimethylbutane-1,4-diamine
CID 116949498
1-(3,4-dichlorophenyl)-N,N'-dimethylethane-1,2-diamine
CID 116947987
(3R)-3-(benzotriazol-2-yl)-3-(3,4-dichlorophenyl)-N-methylpropan-1-amine
CID 66677303
(3,4-dichlorophenyl)-(methylamino)methanethiol
CID 116954570
5-(4-benzylpiperidin-1-yl)-3-(3,4-dichlorophenyl)-N-methylpentan-1-amine
CID 70196534
(3S)-3-(3,4-dichlorophenyl)-N-methyl-3-naphthalen-1-ylpropan-1-amine
CID 44569481
3-(3,4-dichlorophenyl)-5-hydroxy-N-methylpentanamide
CID 140979180
tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate
CID 57151426

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(methylamino)butyl]formamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(methylamino)butyl]formamide (CID 22636685) is N-[2-(3,4-dichlorophenyl)-4-(methylamino)butyl]formamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-(methylamino)butyl]formamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-(methylamino)butyl]formamide is CNCCC(CNC=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-(methylamino)butyl]formamide?
The InChIKey is KFIRENYZNNHXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O/c1-15-5-4-10(7-16-8-17)9-2-3-11(13)12(14)6-9/h2-3,6,8,10,15H,4-5,7H2,1H3,(H,16,17).
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-(methylamino)butyl]formamide?
N-[2-(3,4-dichlorophenyl)-4-(methylamino)butyl]formamide has a molecular weight of 275.18 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-(methylamino)butyl]formamide is sourced from PubChem (CID 22636685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).