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

C12H13Cl2N — CID 115978431

IUPACN-[(2,4-dichlorophenyl)methyl]pent-3-yn-1-amine
SMILESCC#CCCNCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2N/c1-2-3-4-7-15-9-10-5-6-11(13)8-12(10)14/h5-6,8,15H,4,7,9H2,1H3
InChIKeyJBGSYNUDCZPLOQ-UHFFFAOYSA-N
MW242.15 g/mol
LogP3.50
Rot. Bonds4

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

N-[(2,4-dichlorophenyl)methyl]pent-3-yn-1-amine (PubChem CID 115978431) has the molecular formula C12H13Cl2N and a molecular weight of 242.15 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]pent-3-yn-1-amine.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]pent-3-yn-1-amine
PubChem CID115978431
Molecular FormulaC12H13Cl2N
Molecular Weight242.15 g/mol
Exact Mass241.04
IUPAC NameN-[(2,4-dichlorophenyl)methyl]pent-3-yn-1-amine
SMILESCC#CCCNCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2N/c1-2-3-4-7-15-9-10-5-6-11(13)8-12(10)14/h5-6,8,15H,4,7,9H2,1H3
InChIKeyJBGSYNUDCZPLOQ-UHFFFAOYSA-N
XLogP3.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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-difluorophenyl)methyl]pent-3-yn-1-amine
CID 104806918
2-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 17209606
N-[(2,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 4720305
2-chloro-6-[(pent-3-ynylamino)methyl]phenol
CID 115978358
N-[(2,4-dichlorophenyl)methyl]pentan-1-amine
CID 4716694
N-[(2,4-dichlorophenyl)methyl]octadecan-1-amine
CID 20562206
N-[(4-chloro-2-methylphenyl)methyl]but-2-yn-1-amine
CID 104854390
N-[(2,4-dichlorophenyl)methyl]decan-1-amine
CID 20562210
N-[(2-bromo-4-methylphenyl)methyl]pent-3-yn-1-amine
CID 115978395
1-(2,4-dichlorophenyl)-N-methylhept-5-yn-2-amine
CID 104804732
N-[(2,4-dichlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115733095
1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200655

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]pent-3-yn-1-amine?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]pent-3-yn-1-amine (CID 115978431) is N-[(2,4-dichlorophenyl)methyl]pent-3-yn-1-amine.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]pent-3-yn-1-amine?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]pent-3-yn-1-amine is CC#CCCNCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]pent-3-yn-1-amine?
The InChIKey is JBGSYNUDCZPLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N/c1-2-3-4-7-15-9-10-5-6-11(13)8-12(10)14/h5-6,8,15H,4,7,9H2,1H3.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]pent-3-yn-1-amine?
N-[(2,4-dichlorophenyl)methyl]pent-3-yn-1-amine has a molecular weight of 242.15 g/mol, XLogP of 3.50, 4 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]pent-3-yn-1-amine is sourced from PubChem (CID 115978431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).