3-chloro-2-methyl-4-[4-(methylamino)but-1-ynyl]aniline

C12H15ClN2 — CID 170464302

IUPAC3-chloro-2-methyl-4-[4-(methylamino)but-1-ynyl]aniline
SMILESCNCCC#Cc1ccc(N)c(C)c1Cl
InChIInChI=1S/C12H15ClN2/c1-9-11(14)7-6-10(12(9)13)5-3-4-8-15-2/h6-7,15H,4,8,14H2,1-2H3
InChIKeyCWLYCBLJBFUSSM-UHFFFAOYSA-N
MW222.72 g/mol
LogP2.19
Rot. Bonds2

About 3-chloro-2-methyl-4-[4-(methylamino)but-1-ynyl]aniline

3-chloro-2-methyl-4-[4-(methylamino)but-1-ynyl]aniline (PubChem CID 170464302) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 3-chloro-2-methyl-4-[4-(methylamino)but-1-ynyl]aniline.

Molecular Properties

Compound Name3-chloro-2-methyl-4-[4-(methylamino)but-1-ynyl]aniline
PubChem CID170464302
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name3-chloro-2-methyl-4-[4-(methylamino)but-1-ynyl]aniline
SMILESCNCCC#Cc1ccc(N)c(C)c1Cl
InChIInChI=1S/C12H15ClN2/c1-9-11(14)7-6-10(12(9)13)5-3-4-8-15-2/h6-7,15H,4,8,14H2,1-2H3
InChIKeyCWLYCBLJBFUSSM-UHFFFAOYSA-N
XLogP2.19
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-3-fluorophenyl)-N-methylbut-3-yn-1-amine
CID 170463861
4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine
CID 170463823
6-chloro-4-[4-(methylamino)but-1-ynyl]pyridazin-3-amine
CID 170464082
2-[4-(methylamino)but-1-ynyl]-5-(trifluoromethoxy)aniline
CID 170465206
2-fluoro-6-[4-(methylamino)but-1-ynyl]aniline
CID 170463998
4-amino-2-[4-(methylamino)but-1-ynyl]phenol
CID 170464058
3-chloro-2,4-dimethylaniline
CID 15278607
2-[4-(methylamino)but-1-ynyl]phenol
CID 170463739
4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine
CID 170464129
4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol
CID 170463882
4-(2-methoxyphenyl)-N-methylbut-3-yn-1-amine
CID 170463916
N-methyl-4-(8-methylquinolin-7-yl)but-3-yn-1-amine
CID 170465060

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-4-[4-(methylamino)but-1-ynyl]aniline?
The IUPAC name of 3-chloro-2-methyl-4-[4-(methylamino)but-1-ynyl]aniline (CID 170464302) is 3-chloro-2-methyl-4-[4-(methylamino)but-1-ynyl]aniline.
What is the SMILES notation for 3-chloro-2-methyl-4-[4-(methylamino)but-1-ynyl]aniline?
The canonical SMILES for 3-chloro-2-methyl-4-[4-(methylamino)but-1-ynyl]aniline is CNCCC#Cc1ccc(N)c(C)c1Cl.
What is the InChIKey of 3-chloro-2-methyl-4-[4-(methylamino)but-1-ynyl]aniline?
The InChIKey is CWLYCBLJBFUSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-9-11(14)7-6-10(12(9)13)5-3-4-8-15-2/h6-7,15H,4,8,14H2,1-2H3.
What are the key properties of 3-chloro-2-methyl-4-[4-(methylamino)but-1-ynyl]aniline?
3-chloro-2-methyl-4-[4-(methylamino)but-1-ynyl]aniline has a molecular weight of 222.72 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-4-[4-(methylamino)but-1-ynyl]aniline is sourced from PubChem (CID 170464302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).