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

C12H13Cl2N — CID 115660206

IUPACN-[(3,4-dichlorophenyl)methyl]pent-4-yn-2-amine
SMILESC#CCC(C)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2N/c1-3-4-9(2)15-8-10-5-6-11(13)12(14)7-10/h1,5-7,9,15H,4,8H2,2H3
InChIKeyJPXCBRIZCCCDID-UHFFFAOYSA-N
MW242.15 g/mol
LogP3.49
Rot. Bonds4

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

N-[(3,4-dichlorophenyl)methyl]pent-4-yn-2-amine (PubChem CID 115660206) has the molecular formula C12H13Cl2N and a molecular weight of 242.15 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]pent-4-yn-2-amine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]pent-4-yn-2-amine
PubChem CID115660206
Molecular FormulaC12H13Cl2N
Molecular Weight242.15 g/mol
Exact Mass241.04
IUPAC NameN-[(3,4-dichlorophenyl)methyl]pent-4-yn-2-amine
SMILESC#CCC(C)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2N/c1-3-4-9(2)15-8-10-5-6-11(13)12(14)7-10/h1,5-7,9,15H,4,8H2,2H3
InChIKeyJPXCBRIZCCCDID-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
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-3-nitrophenyl)methyl]pent-4-yn-2-amine
CID 115660183
N-[(3,4-dichlorophenyl)methyl]butan-2-amine;hydrochloride
CID 17293997
1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine
CID 107859511
N-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211336
N-[(3,4-dimethoxyphenyl)methyl]pent-4-yn-2-amine
CID 115660255
4-N-[(3,4-dichlorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine
CID 43080551
4-[(pent-4-yn-2-ylamino)methyl]benzonitrile
CID 115660257
(2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine
CID 784034
[5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium
CID 147086633
N-[(1-propan-2-ylpyrazol-4-yl)methyl]pent-4-yn-2-amine
CID 103707752
N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine
CID 17206875
N-[(3,4-dichlorophenyl)methyl]hex-5-yn-1-amine
CID 115694162

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]pent-4-yn-2-amine?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]pent-4-yn-2-amine (CID 115660206) is N-[(3,4-dichlorophenyl)methyl]pent-4-yn-2-amine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]pent-4-yn-2-amine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]pent-4-yn-2-amine is C#CCC(C)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]pent-4-yn-2-amine?
The InChIKey is JPXCBRIZCCCDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N/c1-3-4-9(2)15-8-10-5-6-11(13)12(14)7-10/h1,5-7,9,15H,4,8H2,2H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]pent-4-yn-2-amine?
N-[(3,4-dichlorophenyl)methyl]pent-4-yn-2-amine has a molecular weight of 242.15 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]pent-4-yn-2-amine is sourced from PubChem (CID 115660206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).