N-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine

C13H15Cl2N — CID 106226010

IUPACN-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2N/c1-3-5-12(4-2)16-9-10-6-7-11(14)8-13(10)15/h2,6-8,12,16H,3,5,9H2,1H3
InChIKeyVHUGNUBEAFNXMO-UHFFFAOYSA-N
MW256.18 g/mol
LogP3.88
Rot. Bonds5

About N-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine

N-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine (PubChem CID 106226010) has the molecular formula C13H15Cl2N and a molecular weight of 256.18 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine
PubChem CID106226010
Molecular FormulaC13H15Cl2N
Molecular Weight256.18 g/mol
Exact Mass255.06
IUPAC NameN-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2N/c1-3-5-12(4-2)16-9-10-6-7-11(14)8-13(10)15/h2,6-8,12,16H,3,5,9H2,1H3
InChIKeyVHUGNUBEAFNXMO-UHFFFAOYSA-N
XLogP3.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine
CID 106227209
N-[(2-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine
CID 107234203
N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine
CID 107234241
N-[(2,5-difluorophenyl)methyl]hex-1-yn-3-amine
CID 106227080
N-[(4-chlorothiophen-2-yl)methyl]hex-1-yn-3-amine
CID 106227166
3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol
CID 106227360
3-[(2,4-dichlorophenyl)methylamino]pentanenitrile
CID 62646740
3-fluoro-4-[(hex-1-yn-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 106230912
1-[(2,4-dichlorophenyl)methylamino]ethanethiol
CID 143498139
1-(2,5-dichlorophenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
CID 106229990
(2R)-2-[(2,4-dichlorophenyl)methylamino]propan-1-ol
CID 93082944
(1R)-1-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 28520409

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine (CID 106226010) is N-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine is C#CC(CCC)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine?
The InChIKey is VHUGNUBEAFNXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N/c1-3-5-12(4-2)16-9-10-6-7-11(14)8-13(10)15/h2,6-8,12,16H,3,5,9H2,1H3.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine?
N-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine has a molecular weight of 256.18 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine is sourced from PubChem (CID 106226010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).