N-[(2,3-dichlorophenyl)methyl]hex-5-yn-1-amine

C13H15Cl2N — CID 115694161

IUPACN-[(2,3-dichlorophenyl)methyl]hex-5-yn-1-amine
SMILESC#CCCCCNCc1cccc(Cl)c1Cl
InChIInChI=1S/C13H15Cl2N/c1-2-3-4-5-9-16-10-11-7-6-8-12(14)13(11)15/h1,6-8,16H,3-5,9-10H2
InChIKeyLPFSNBWFNPLIBQ-UHFFFAOYSA-N
MW256.18 g/mol
LogP3.89
Rot. Bonds6

About N-[(2,3-dichlorophenyl)methyl]hex-5-yn-1-amine

N-[(2,3-dichlorophenyl)methyl]hex-5-yn-1-amine (PubChem CID 115694161) has the molecular formula C13H15Cl2N and a molecular weight of 256.18 g/mol. Its IUPAC name is N-[(2,3-dichlorophenyl)methyl]hex-5-yn-1-amine.

Molecular Properties

Compound NameN-[(2,3-dichlorophenyl)methyl]hex-5-yn-1-amine
PubChem CID115694161
Molecular FormulaC13H15Cl2N
Molecular Weight256.18 g/mol
Exact Mass255.06
IUPAC NameN-[(2,3-dichlorophenyl)methyl]hex-5-yn-1-amine
SMILESC#CCCCCNCc1cccc(Cl)c1Cl
InChIInChI=1S/C13H15Cl2N/c1-2-3-4-5-9-16-10-11-7-6-8-12(14)13(11)15/h1,6-8,16H,3-5,9-10H2
InChIKeyLPFSNBWFNPLIBQ-UHFFFAOYSA-N
XLogP3.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,3-dichlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642880
5-[(2-chlorophenyl)methylamino]pentanenitrile
CID 60688443
N,N'-bis[(2-chlorophenyl)methyl]hexane-1,6-diamine
CID 16340
N-(1H-indol-7-ylmethyl)hex-5-yn-1-amine
CID 103757748
N-[(2,5-dichlorophenyl)methyl]pent-4-yn-1-amine
CID 103845120
N-[(3,4-dichlorophenyl)methyl]hex-5-yn-1-amine
CID 115694162
N-[(2,3-dichlorophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 28721775
5-[(2,3-dichlorophenyl)methylamino]-2-methylpentan-1-ol
CID 103859612
N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride
CID 17206866
N-[(2,3-dichlorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 114132479
N-(quinolin-4-ylmethyl)hex-5-yn-1-amine
CID 113256049
N-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine
CID 115694209

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dichlorophenyl)methyl]hex-5-yn-1-amine?
The IUPAC name of N-[(2,3-dichlorophenyl)methyl]hex-5-yn-1-amine (CID 115694161) is N-[(2,3-dichlorophenyl)methyl]hex-5-yn-1-amine.
What is the SMILES notation for N-[(2,3-dichlorophenyl)methyl]hex-5-yn-1-amine?
The canonical SMILES for N-[(2,3-dichlorophenyl)methyl]hex-5-yn-1-amine is C#CCCCCNCc1cccc(Cl)c1Cl.
What is the InChIKey of N-[(2,3-dichlorophenyl)methyl]hex-5-yn-1-amine?
The InChIKey is LPFSNBWFNPLIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N/c1-2-3-4-5-9-16-10-11-7-6-8-12(14)13(11)15/h1,6-8,16H,3-5,9-10H2.
What are the key properties of N-[(2,3-dichlorophenyl)methyl]hex-5-yn-1-amine?
N-[(2,3-dichlorophenyl)methyl]hex-5-yn-1-amine has a molecular weight of 256.18 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dichlorophenyl)methyl]hex-5-yn-1-amine is sourced from PubChem (CID 115694161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).