4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine

C11H11Cl2N — CID 170463870

IUPAC4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2N/c1-14-7-3-2-4-9-5-6-10(12)11(13)8-9/h5-6,8,14H,3,7H2,1H3
InChIKeyCTHQTNWPCVUPJB-UHFFFAOYSA-N
MW228.12 g/mol
LogP2.95
Rot. Bonds2

About 4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine

4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine (PubChem CID 170463870) has the molecular formula C11H11Cl2N and a molecular weight of 228.12 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
PubChem CID170463870
Molecular FormulaC11H11Cl2N
Molecular Weight228.12 g/mol
Exact Mass227.03
IUPAC Name4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2N/c1-14-7-3-2-4-9-5-6-10(12)11(13)8-9/h5-6,8,14H,3,7H2,1H3
InChIKeyCTHQTNWPCVUPJB-UHFFFAOYSA-N
XLogP2.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 52.95
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

methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464829
1,2-dichloro-4-(5-chloropent-1-ynyl)benzene
CID 112554296
4-[4-(methylamino)but-1-ynyl]phenol
CID 170463741
N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine
CID 170464790
6-[4-(methylamino)but-1-ynyl]naphthalen-2-amine
CID 170465057
N-methyl-3-[4-(methylamino)but-1-ynyl]aniline
CID 170464030
4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine
CID 170464446
2-chloro-1-methyl-4-pent-1-ynylbenzene
CID 130055675
[4-[4-(methylamino)but-1-ynyl]phenyl]methanol
CID 170463909
4-(2,6-difluoro-4-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170465388
1,2-dichloro-4-pent-4-en-1-ynylbenzene;ethane;methanethiol;N-methylmethanamine
CID 142995595
4-(1-benzofuran-5-yl)-N-methylbut-3-yn-1-amine
CID 170464433

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine?
The IUPAC name of 4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine (CID 170463870) is 4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine?
The canonical SMILES for 4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine is CNCCC#Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine?
The InChIKey is CTHQTNWPCVUPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N/c1-14-7-3-2-4-9-5-6-10(12)11(13)8-9/h5-6,8,14H,3,7H2,1H3.
What are the key properties of 4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine?
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine has a molecular weight of 228.12 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine is sourced from PubChem (CID 170463870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).