N-[(2,5-dichlorophenyl)methyl]pent-4-yn-1-amine

C12H13Cl2N — CID 103845120

IUPACN-[(2,5-dichlorophenyl)methyl]pent-4-yn-1-amine
SMILESC#CCCCNCc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H13Cl2N/c1-2-3-4-7-15-9-10-8-11(13)5-6-12(10)14/h1,5-6,8,15H,3-4,7,9H2
InChIKeyHTMMZLHXOUNVFE-UHFFFAOYSA-N
MW242.15 g/mol
LogP3.50
Rot. Bonds5

About N-[(2,5-dichlorophenyl)methyl]pent-4-yn-1-amine

N-[(2,5-dichlorophenyl)methyl]pent-4-yn-1-amine (PubChem CID 103845120) has the molecular formula C12H13Cl2N and a molecular weight of 242.15 g/mol. Its IUPAC name is N-[(2,5-dichlorophenyl)methyl]pent-4-yn-1-amine.

Molecular Properties

Compound NameN-[(2,5-dichlorophenyl)methyl]pent-4-yn-1-amine
PubChem CID103845120
Molecular FormulaC12H13Cl2N
Molecular Weight242.15 g/mol
Exact Mass241.04
IUPAC NameN-[(2,5-dichlorophenyl)methyl]pent-4-yn-1-amine
SMILESC#CCCCNCc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H13Cl2N/c1-2-3-4-7-15-9-10-8-11(13)5-6-12(10)14/h1,5-6,8,15H,3-4,7,9H2
InChIKeyHTMMZLHXOUNVFE-UHFFFAOYSA-N
XLogP3.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.15
LogP ≤ 53.50
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-[(2,5-dichlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115762676
N-[(2,5-dichlorophenyl)methyl]-4-methylpentan-1-amine
CID 65316170
N'-tert-butyl-N-[(2,5-dichlorophenyl)methyl]propane-1,3-diamine
CID 113410442
1-(2,5-dichlorophenyl)-2-(pent-4-ynylamino)ethanol
CID 114160110
N-[(2,3-dichlorophenyl)methyl]hex-5-yn-1-amine
CID 115694161
N-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine
CID 115656482
N-[(3,4-dichlorophenyl)methyl]hex-5-yn-1-amine
CID 115694162
N-[(2,5-dichlorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 103844872
3-(cyclopropylmethoxy)-N-[(2,5-dichlorophenyl)methyl]propan-1-amine
CID 103844888
N-[(2,5-dichlorophenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 65316209
N-[(5-chlorofuran-2-yl)methyl]pent-4-yn-1-amine
CID 103701651
N-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine
CID 115694209

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dichlorophenyl)methyl]pent-4-yn-1-amine?
The IUPAC name of N-[(2,5-dichlorophenyl)methyl]pent-4-yn-1-amine (CID 103845120) is N-[(2,5-dichlorophenyl)methyl]pent-4-yn-1-amine.
What is the SMILES notation for N-[(2,5-dichlorophenyl)methyl]pent-4-yn-1-amine?
The canonical SMILES for N-[(2,5-dichlorophenyl)methyl]pent-4-yn-1-amine is C#CCCCNCc1cc(Cl)ccc1Cl.
What is the InChIKey of N-[(2,5-dichlorophenyl)methyl]pent-4-yn-1-amine?
The InChIKey is HTMMZLHXOUNVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N/c1-2-3-4-7-15-9-10-8-11(13)5-6-12(10)14/h1,5-6,8,15H,3-4,7,9H2.
What are the key properties of N-[(2,5-dichlorophenyl)methyl]pent-4-yn-1-amine?
N-[(2,5-dichlorophenyl)methyl]pent-4-yn-1-amine has a molecular weight of 242.15 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dichlorophenyl)methyl]pent-4-yn-1-amine is sourced from PubChem (CID 103845120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).