N-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]butan-1-amine

C13H23N — CID 70349043

IUPACN-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]butan-1-amine
SMILESCCC(CNC)CC1C=CC=CC1C
InChIInChI=1S/C13H23N/c1-4-12(10-14-3)9-13-8-6-5-7-11(13)2/h5-8,11-14H,4,9-10H2,1-3H3
InChIKeyMOGNMYMOQIDWHR-UHFFFAOYSA-N
MW193.33 g/mol
LogP3.00
Rot. Bonds5

About N-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]butan-1-amine

N-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]butan-1-amine (PubChem CID 70349043) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is N-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]butan-1-amine
PubChem CID70349043
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC NameN-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]butan-1-amine
SMILESCCC(CNC)CC1C=CC=CC1C
InChIInChI=1S/C13H23N/c1-4-12(10-14-3)9-13-8-6-5-7-11(13)2/h5-8,11-14H,4,9-10H2,1-3H3
InChIKeyMOGNMYMOQIDWHR-UHFFFAOYSA-N
XLogP3.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]butan-1-amine?
The IUPAC name of N-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]butan-1-amine (CID 70349043) is N-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]butan-1-amine.
What is the SMILES notation for N-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]butan-1-amine?
The canonical SMILES for N-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]butan-1-amine is CCC(CNC)CC1C=CC=CC1C.
What is the InChIKey of N-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]butan-1-amine?
The InChIKey is MOGNMYMOQIDWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-4-12(10-14-3)9-13-8-6-5-7-11(13)2/h5-8,11-14H,4,9-10H2,1-3H3.
What are the key properties of N-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]butan-1-amine?
N-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]butan-1-amine has a molecular weight of 193.33 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]butan-1-amine is sourced from PubChem (CID 70349043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).