N-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine

C12H21NO — CID 67926730

IUPACN-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine
SMILESCOC1=CCC(C)(CNC(C)C)C=C1
InChIInChI=1S/C12H21NO/c1-10(2)13-9-12(3)7-5-11(14-4)6-8-12/h5-7,10,13H,8-9H2,1-4H3
InChIKeyALDHVMHADQUAPY-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.48
Rot. Bonds4

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

N-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine (PubChem CID 67926730) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is N-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine
PubChem CID67926730
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC NameN-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine
SMILESCOC1=CCC(C)(CNC(C)C)C=C1
InChIInChI=1S/C12H21NO/c1-10(2)13-9-12(3)7-5-11(14-4)6-8-12/h5-7,10,13H,8-9H2,1-4H3
InChIKeyALDHVMHADQUAPY-UHFFFAOYSA-N
XLogP2.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine?
The IUPAC name of N-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine (CID 67926730) is N-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine is COC1=CCC(C)(CNC(C)C)C=C1.
What is the InChIKey of N-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine?
The InChIKey is ALDHVMHADQUAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-10(2)13-9-12(3)7-5-11(14-4)6-8-12/h5-7,10,13H,8-9H2,1-4H3.
What are the key properties of N-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine?
N-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine has a molecular weight of 195.31 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine is sourced from PubChem (CID 67926730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).