N-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-N-propylbutan-1-amine

C16H29NO — CID 138519215

IUPACN-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-N-propylbutan-1-amine
SMILESCCCCN(CCC)CC1=CC(C)C(OC)C=C1
InChIInChI=1S/C16H29NO/c1-5-7-11-17(10-6-2)13-15-8-9-16(18-4)14(3)12-15/h8-9,12,14,16H,5-7,10-11,13H2,1-4H3
InChIKeyJLPPGUKJCDTVMW-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.65
Rot. Bonds8

About N-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-N-propylbutan-1-amine

N-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-N-propylbutan-1-amine (PubChem CID 138519215) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is N-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-N-propylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-N-propylbutan-1-amine
PubChem CID138519215
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC NameN-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-N-propylbutan-1-amine
SMILESCCCCN(CCC)CC1=CC(C)C(OC)C=C1
InChIInChI=1S/C16H29NO/c1-5-7-11-17(10-6-2)13-15-8-9-16(18-4)14(3)12-15/h8-9,12,14,16H,5-7,10-11,13H2,1-4H3
InChIKeyJLPPGUKJCDTVMW-UHFFFAOYSA-N
XLogP3.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-N-propylbutan-1-amine?
The IUPAC name of N-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-N-propylbutan-1-amine (CID 138519215) is N-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-N-propylbutan-1-amine.
What is the SMILES notation for N-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-N-propylbutan-1-amine?
The canonical SMILES for N-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-N-propylbutan-1-amine is CCCCN(CCC)CC1=CC(C)C(OC)C=C1.
What is the InChIKey of N-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-N-propylbutan-1-amine?
The InChIKey is JLPPGUKJCDTVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-5-7-11-17(10-6-2)13-15-8-9-16(18-4)14(3)12-15/h8-9,12,14,16H,5-7,10-11,13H2,1-4H3.
What are the key properties of N-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-N-propylbutan-1-amine?
N-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-N-propylbutan-1-amine has a molecular weight of 251.41 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-N-propylbutan-1-amine is sourced from PubChem (CID 138519215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).