N-methyl-2-[3-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]phenyl]ethanamine

C17H23N — CID 163568001

IUPACN-methyl-2-[3-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]phenyl]ethanamine
SMILESCNCCc1cccc(CC2=CC(C)CC=C2)c1
InChIInChI=1S/C17H23N/c1-14-5-3-7-16(11-14)13-17-8-4-6-15(12-17)9-10-18-2/h3-4,6-8,11-12,14,18H,5,9-10,13H2,1-2H3
InChIKeyFWVYVISXKKQADI-UHFFFAOYSA-N
MW241.38 g/mol
LogP3.51
Rot. Bonds5

About N-methyl-2-[3-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]phenyl]ethanamine

N-methyl-2-[3-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]phenyl]ethanamine (PubChem CID 163568001) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is N-methyl-2-[3-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]phenyl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[3-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]phenyl]ethanamine
PubChem CID163568001
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC NameN-methyl-2-[3-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]phenyl]ethanamine
SMILESCNCCc1cccc(CC2=CC(C)CC=C2)c1
InChIInChI=1S/C17H23N/c1-14-5-3-7-16(11-14)13-17-8-4-6-15(12-17)9-10-18-2/h3-4,6-8,11-12,14,18H,5,9-10,13H2,1-2H3
InChIKeyFWVYVISXKKQADI-UHFFFAOYSA-N
XLogP3.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]phenyl]ethanamine?
The IUPAC name of N-methyl-2-[3-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]phenyl]ethanamine (CID 163568001) is N-methyl-2-[3-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]phenyl]ethanamine.
What is the SMILES notation for N-methyl-2-[3-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]phenyl]ethanamine?
The canonical SMILES for N-methyl-2-[3-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]phenyl]ethanamine is CNCCc1cccc(CC2=CC(C)CC=C2)c1.
What is the InChIKey of N-methyl-2-[3-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]phenyl]ethanamine?
The InChIKey is FWVYVISXKKQADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N/c1-14-5-3-7-16(11-14)13-17-8-4-6-15(12-17)9-10-18-2/h3-4,6-8,11-12,14,18H,5,9-10,13H2,1-2H3.
What are the key properties of N-methyl-2-[3-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]phenyl]ethanamine?
N-methyl-2-[3-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]phenyl]ethanamine has a molecular weight of 241.38 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]phenyl]ethanamine is sourced from PubChem (CID 163568001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).