ethane;heptane;N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]propan-2-amine

C20H41NO — CID 142550077

IUPACethane;heptane;N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]propan-2-amine
SMILESCC.CCCCCCC.COC1C=CC(CNC(C)C)=CC1
InChIInChI=1S/C11H19NO.C7H16.C2H6/c1-9(2)12-8-10-4-6-11(13-3)7-5-10;1-3-5-7-6-4-2;1-2/h4-6,9,11-12H,7-8H2,1-3H3;3-7H2,1-2H3;1-2H3
InChIKeyJVSMMYCFTUWQOQ-UHFFFAOYSA-N
MW311.55 g/mol
LogP5.89
Rot. Bonds8

About ethane;heptane;N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]propan-2-amine

ethane;heptane;N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]propan-2-amine (PubChem CID 142550077) has the molecular formula C20H41NO and a molecular weight of 311.55 g/mol. Its IUPAC name is ethane;heptane;N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]propan-2-amine.

Molecular Properties

Compound Nameethane;heptane;N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]propan-2-amine
PubChem CID142550077
Molecular FormulaC20H41NO
Molecular Weight311.55 g/mol
Exact Mass311.32
IUPAC Nameethane;heptane;N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]propan-2-amine
SMILESCC.CCCCCCC.COC1C=CC(CNC(C)C)=CC1
InChIInChI=1S/C11H19NO.C7H16.C2H6/c1-9(2)12-8-10-4-6-11(13-3)7-5-10;1-3-5-7-6-4-2;1-2/h4-6,9,11-12H,7-8H2,1-3H3;3-7H2,1-2H3;1-2H3
InChIKeyJVSMMYCFTUWQOQ-UHFFFAOYSA-N
XLogP5.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.55
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;heptane;N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]propan-2-amine?
The IUPAC name of ethane;heptane;N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]propan-2-amine (CID 142550077) is ethane;heptane;N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]propan-2-amine.
What is the SMILES notation for ethane;heptane;N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]propan-2-amine?
The canonical SMILES for ethane;heptane;N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]propan-2-amine is CC.CCCCCCC.COC1C=CC(CNC(C)C)=CC1.
What is the InChIKey of ethane;heptane;N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]propan-2-amine?
The InChIKey is JVSMMYCFTUWQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.C7H16.C2H6/c1-9(2)12-8-10-4-6-11(13-3)7-5-10;1-3-5-7-6-4-2;1-2/h4-6,9,11-12H,7-8H2,1-3H3;3-7H2,1-2H3;1-2H3.
What are the key properties of ethane;heptane;N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]propan-2-amine?
ethane;heptane;N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]propan-2-amine has a molecular weight of 311.55 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;heptane;N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]propan-2-amine is sourced from PubChem (CID 142550077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).