N-[2-(cyclohexen-1-yl)-1-(2,3-dichlorophenyl)ethyl]propan-1-amine

C17H23Cl2N — CID 116662088

IUPACN-[2-(cyclohexen-1-yl)-1-(2,3-dichlorophenyl)ethyl]propan-1-amine
SMILESCCCNC(CC1=CCCCC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C17H23Cl2N/c1-2-11-20-16(12-13-7-4-3-5-8-13)14-9-6-10-15(18)17(14)19/h6-7,9-10,16,20H,2-5,8,11-12H2,1H3
InChIKeyQMCCECYHROAGPO-UHFFFAOYSA-N
MW312.28 g/mol
LogP5.92
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)-1-(2,3-dichlorophenyl)ethyl]propan-1-amine

N-[2-(cyclohexen-1-yl)-1-(2,3-dichlorophenyl)ethyl]propan-1-amine (PubChem CID 116662088) has the molecular formula C17H23Cl2N and a molecular weight of 312.28 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)-1-(2,3-dichlorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)-1-(2,3-dichlorophenyl)ethyl]propan-1-amine
PubChem CID116662088
Molecular FormulaC17H23Cl2N
Molecular Weight312.28 g/mol
Exact Mass311.12
IUPAC NameN-[2-(cyclohexen-1-yl)-1-(2,3-dichlorophenyl)ethyl]propan-1-amine
SMILESCCCNC(CC1=CCCCC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C17H23Cl2N/c1-2-11-20-16(12-13-7-4-3-5-8-13)14-9-6-10-15(18)17(14)19/h6-7,9-10,16,20H,2-5,8,11-12H2,1H3
InChIKeyQMCCECYHROAGPO-UHFFFAOYSA-N
XLogP5.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.28
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)-1-(2-fluoro-3-methoxyphenyl)ethyl]propan-1-amine
CID 116662158
1-(2,3-dichlorophenyl)-N-propylpropan-1-amine
CID 62790875
N-[2-(4-chlorophenyl)-1-(2,3-dichlorophenyl)ethyl]propan-1-amine
CID 63412651
N-[2-(cyclohexen-1-yl)-1-(2-methylthiophen-3-yl)ethyl]propan-1-amine
CID 102833821
N-[1-(cyclohepten-1-yl)-2-(cyclohexen-1-yl)ethyl]propan-1-amine
CID 106654416
2-(2,3-dichlorophenyl)-2-(propylamino)ethanol
CID 61054379
2-(cyclohexen-1-yl)-1-(2,5-dichlorophenyl)-N-ethylethanamine
CID 116661737
3-[2-(cyclohexen-1-yl)-1-(propylamino)ethyl]pyridin-4-amine
CID 116662156
N-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-(cyclohexen-1-yl)ethyl]propan-1-amine
CID 114660901
1-(2,3-dichlorophenyl)-N-propylnonan-1-amine
CID 115835415
N-[2-(cyclohexen-1-yl)-1-(2-propylpyrazol-3-yl)ethyl]propan-1-amine
CID 116662180
1-(cyclohexen-1-yl)-3-(2,3-dichlorophenyl)-N-methylpropan-2-amine
CID 107309054

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)-1-(2,3-dichlorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)-1-(2,3-dichlorophenyl)ethyl]propan-1-amine (CID 116662088) is N-[2-(cyclohexen-1-yl)-1-(2,3-dichlorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)-1-(2,3-dichlorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)-1-(2,3-dichlorophenyl)ethyl]propan-1-amine is CCCNC(CC1=CCCCC1)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[2-(cyclohexen-1-yl)-1-(2,3-dichlorophenyl)ethyl]propan-1-amine?
The InChIKey is QMCCECYHROAGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N/c1-2-11-20-16(12-13-7-4-3-5-8-13)14-9-6-10-15(18)17(14)19/h6-7,9-10,16,20H,2-5,8,11-12H2,1H3.
What are the key properties of N-[2-(cyclohexen-1-yl)-1-(2,3-dichlorophenyl)ethyl]propan-1-amine?
N-[2-(cyclohexen-1-yl)-1-(2,3-dichlorophenyl)ethyl]propan-1-amine has a molecular weight of 312.28 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)-1-(2,3-dichlorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 116662088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).