2,6-dichloro-4-[[prop-2-enyl(propyl)amino]methyl]aniline

C13H18Cl2N2 — CID 82841853

IUPAC2,6-dichloro-4-[[prop-2-enyl(propyl)amino]methyl]aniline
SMILESC=CCN(CCC)Cc1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C13H18Cl2N2/c1-3-5-17(6-4-2)9-10-7-11(14)13(16)12(15)8-10/h3,7-8H,1,4-6,9,16H2,2H3
InChIKeySUNDUHYQRJOCSX-UHFFFAOYSA-N
MW273.21 g/mol
LogP3.97
Rot. Bonds6

About 2,6-dichloro-4-[[prop-2-enyl(propyl)amino]methyl]aniline

2,6-dichloro-4-[[prop-2-enyl(propyl)amino]methyl]aniline (PubChem CID 82841853) has the molecular formula C13H18Cl2N2 and a molecular weight of 273.21 g/mol. Its IUPAC name is 2,6-dichloro-4-[[prop-2-enyl(propyl)amino]methyl]aniline.

Molecular Properties

Compound Name2,6-dichloro-4-[[prop-2-enyl(propyl)amino]methyl]aniline
PubChem CID82841853
Molecular FormulaC13H18Cl2N2
Molecular Weight273.21 g/mol
Exact Mass272.08
IUPAC Name2,6-dichloro-4-[[prop-2-enyl(propyl)amino]methyl]aniline
SMILESC=CCN(CCC)Cc1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C13H18Cl2N2/c1-3-5-17(6-4-2)9-10-7-11(14)13(16)12(15)8-10/h3,7-8H,1,4-6,9,16H2,2H3
InChIKeySUNDUHYQRJOCSX-UHFFFAOYSA-N
XLogP3.97
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylphenyl)methyl]-N-prop-2-enylpropan-1-amine
CID 138519013
N-prop-2-enyl-N-propylpropan-1-amine
CID 527008
N-[(3-propan-2-ylphenyl)methyl]-N-prop-2-enylpropan-1-amine
CID 143498981
N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 154621355
2,6-dichloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 82832762
N-[(2,5-dimethylphenyl)methyl]-N-prop-2-enylpropan-1-amine
CID 135265211
N-[[3,5-bis[(dipropylamino)methyl]phenyl]methyl]-N-propylpropan-1-amine
CID 141138330
4-chloro-3-[(dipropylamino)methyl]aniline
CID 43169077
N'-prop-2-enyl-N'-propylethane-1,2-diamine
CID 54159625
N-[(3-chlorophenyl)methyl]-N-ethylprop-2-en-1-amine
CID 142098945
N-benzyl-N-prop-2-enyldodecan-1-amine
CID 67899805
2,6-dichloro-4-[[methyl(propan-2-yl)amino]methyl]aniline
CID 82833176

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[[prop-2-enyl(propyl)amino]methyl]aniline?
The IUPAC name of 2,6-dichloro-4-[[prop-2-enyl(propyl)amino]methyl]aniline (CID 82841853) is 2,6-dichloro-4-[[prop-2-enyl(propyl)amino]methyl]aniline.
What is the SMILES notation for 2,6-dichloro-4-[[prop-2-enyl(propyl)amino]methyl]aniline?
The canonical SMILES for 2,6-dichloro-4-[[prop-2-enyl(propyl)amino]methyl]aniline is C=CCN(CCC)Cc1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-4-[[prop-2-enyl(propyl)amino]methyl]aniline?
The InChIKey is SUNDUHYQRJOCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2/c1-3-5-17(6-4-2)9-10-7-11(14)13(16)12(15)8-10/h3,7-8H,1,4-6,9,16H2,2H3.
What are the key properties of 2,6-dichloro-4-[[prop-2-enyl(propyl)amino]methyl]aniline?
2,6-dichloro-4-[[prop-2-enyl(propyl)amino]methyl]aniline has a molecular weight of 273.21 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[[prop-2-enyl(propyl)amino]methyl]aniline is sourced from PubChem (CID 82841853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).