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

C12H16N2 — CID 170464030

IUPACN-methyl-3-[4-(methylamino)but-1-ynyl]aniline
SMILESCNCCC#Cc1cccc(NC)c1
InChIInChI=1S/C12H16N2/c1-13-9-4-3-6-11-7-5-8-12(10-11)14-2/h5,7-8,10,13-14H,4,9H2,1-2H3
InChIKeyFUNOITYYNVHOLN-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.69
Rot. Bonds3

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

N-methyl-3-[4-(methylamino)but-1-ynyl]aniline (PubChem CID 170464030) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is N-methyl-3-[4-(methylamino)but-1-ynyl]aniline.

Molecular Properties

Compound NameN-methyl-3-[4-(methylamino)but-1-ynyl]aniline
PubChem CID170464030
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC NameN-methyl-3-[4-(methylamino)but-1-ynyl]aniline
SMILESCNCCC#Cc1cccc(NC)c1
InChIInChI=1S/C12H16N2/c1-13-9-4-3-6-11-7-5-8-12(10-11)14-2/h5,7-8,10,13-14H,4,9H2,1-2H3
InChIKeyFUNOITYYNVHOLN-UHFFFAOYSA-N
XLogP1.69
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-[3-(methylamino)phenyl]prop-2-yne-1-thiol
CID 169486262
1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170464206
3-[4-(methylamino)but-1-ynyl]benzenesulfonamide
CID 170464710
methyl 6-[3-(methylamino)phenyl]hex-5-ynoate
CID 66954602
N-methyl-4-(3-propan-2-ylsulfonylphenyl)but-3-yn-1-amine
CID 170465135
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170465149
ethyl 3-[4-(methylamino)but-1-ynyl]benzoate
CID 170464840
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
[3-(4-bromobut-1-ynyl)phenyl]hydrazine
CID 170465742

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-(methylamino)but-1-ynyl]aniline?
The IUPAC name of N-methyl-3-[4-(methylamino)but-1-ynyl]aniline (CID 170464030) is N-methyl-3-[4-(methylamino)but-1-ynyl]aniline.
What is the SMILES notation for N-methyl-3-[4-(methylamino)but-1-ynyl]aniline?
The canonical SMILES for N-methyl-3-[4-(methylamino)but-1-ynyl]aniline is CNCCC#Cc1cccc(NC)c1.
What is the InChIKey of N-methyl-3-[4-(methylamino)but-1-ynyl]aniline?
The InChIKey is FUNOITYYNVHOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-13-9-4-3-6-11-7-5-8-12(10-11)14-2/h5,7-8,10,13-14H,4,9H2,1-2H3.
What are the key properties of N-methyl-3-[4-(methylamino)but-1-ynyl]aniline?
N-methyl-3-[4-(methylamino)but-1-ynyl]aniline has a molecular weight of 188.27 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-(methylamino)but-1-ynyl]aniline is sourced from PubChem (CID 170464030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).