N-[(1-methylindazol-3-yl)methyl]-4-methylsulfanylbutan-1-amine

C14H21N3S — CID 113239083

IUPACN-[(1-methylindazol-3-yl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1nn(C)c2ccccc12
InChIInChI=1S/C14H21N3S/c1-17-14-8-4-3-7-12(14)13(16-17)11-15-9-5-6-10-18-2/h3-4,7-8,15H,5-6,9-11H2,1-2H3
InChIKeyNMZBUJPVTDVZGR-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.81
Rot. Bonds7

About N-[(1-methylindazol-3-yl)methyl]-4-methylsulfanylbutan-1-amine

N-[(1-methylindazol-3-yl)methyl]-4-methylsulfanylbutan-1-amine (PubChem CID 113239083) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is N-[(1-methylindazol-3-yl)methyl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(1-methylindazol-3-yl)methyl]-4-methylsulfanylbutan-1-amine
PubChem CID113239083
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC NameN-[(1-methylindazol-3-yl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1nn(C)c2ccccc12
InChIInChI=1S/C14H21N3S/c1-17-14-8-4-3-7-12(14)13(16-17)11-15-9-5-6-10-18-2/h3-4,7-8,15H,5-6,9-11H2,1-2H3
InChIKeyNMZBUJPVTDVZGR-UHFFFAOYSA-N
XLogP2.81
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-methylindazol-3-yl)methyl]hexan-1-amine
CID 62997880
5-bromo-N-[(1-methylindazol-3-yl)methyl]pentan-1-amine
CID 107320459
4-methoxy-N-[(1-methylindazol-3-yl)methyl]butan-1-amine
CID 63001587
N-[(1-methylindazol-3-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 63378560
N-[(1-methylindol-3-yl)methyl]-4-methylsulfanylbutan-1-amine
CID 107236224
N-[(1-methylindazol-3-yl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639747
N-methyl-1-(1-methylindazol-3-yl)methanamine;hydrochloride
CID 131083250
3-methyl-N-[(1-methylindazol-3-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102905509
N'-(2-methoxyethyl)-N'-methyl-N-[(1-methylindazol-3-yl)methyl]ethane-1,2-diamine
CID 63001740
N'-cyclopentyl-N'-methyl-N-[(1-methylindazol-3-yl)methyl]ethane-1,2-diamine
CID 63379463
2-methoxy-N-[(1-methylindazol-3-yl)methyl]propan-1-amine
CID 102698056
N-[(1-ethylindazol-3-yl)methyl]-5-methoxypentan-1-amine
CID 104878924

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylindazol-3-yl)methyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(1-methylindazol-3-yl)methyl]-4-methylsulfanylbutan-1-amine (CID 113239083) is N-[(1-methylindazol-3-yl)methyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(1-methylindazol-3-yl)methyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(1-methylindazol-3-yl)methyl]-4-methylsulfanylbutan-1-amine is CSCCCCNCc1nn(C)c2ccccc12.
What is the InChIKey of N-[(1-methylindazol-3-yl)methyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is NMZBUJPVTDVZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-17-14-8-4-3-7-12(14)13(16-17)11-15-9-5-6-10-18-2/h3-4,7-8,15H,5-6,9-11H2,1-2H3.
What are the key properties of N-[(1-methylindazol-3-yl)methyl]-4-methylsulfanylbutan-1-amine?
N-[(1-methylindazol-3-yl)methyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 263.41 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylindazol-3-yl)methyl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 113239083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).