N-[2-(3,4-dimethylcyclohexa-1,5-dien-1-yl)oxyethyl]pentan-3-amine

C15H27NO — CID 166649077

IUPACN-[2-(3,4-dimethylcyclohexa-1,5-dien-1-yl)oxyethyl]pentan-3-amine
SMILESCCC(CC)NCCOC1=CC(C)C(C)C=C1
InChIInChI=1S/C15H27NO/c1-5-14(6-2)16-9-10-17-15-8-7-12(3)13(4)11-15/h7-8,11-14,16H,5-6,9-10H2,1-4H3
InChIKeyNDDHBBAZSCFHGZ-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.51
Rot. Bonds7

About N-[2-(3,4-dimethylcyclohexa-1,5-dien-1-yl)oxyethyl]pentan-3-amine

N-[2-(3,4-dimethylcyclohexa-1,5-dien-1-yl)oxyethyl]pentan-3-amine (PubChem CID 166649077) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is N-[2-(3,4-dimethylcyclohexa-1,5-dien-1-yl)oxyethyl]pentan-3-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethylcyclohexa-1,5-dien-1-yl)oxyethyl]pentan-3-amine
PubChem CID166649077
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC NameN-[2-(3,4-dimethylcyclohexa-1,5-dien-1-yl)oxyethyl]pentan-3-amine
SMILESCCC(CC)NCCOC1=CC(C)C(C)C=C1
InChIInChI=1S/C15H27NO/c1-5-14(6-2)16-9-10-17-15-8-7-12(3)13(4)11-15/h7-8,11-14,16H,5-6,9-10H2,1-4H3
InChIKeyNDDHBBAZSCFHGZ-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.51
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 N-[2-(3,4-dimethylcyclohexa-1,5-dien-1-yl)oxyethyl]pentan-3-amine?
The IUPAC name of N-[2-(3,4-dimethylcyclohexa-1,5-dien-1-yl)oxyethyl]pentan-3-amine (CID 166649077) is N-[2-(3,4-dimethylcyclohexa-1,5-dien-1-yl)oxyethyl]pentan-3-amine.
What is the SMILES notation for N-[2-(3,4-dimethylcyclohexa-1,5-dien-1-yl)oxyethyl]pentan-3-amine?
The canonical SMILES for N-[2-(3,4-dimethylcyclohexa-1,5-dien-1-yl)oxyethyl]pentan-3-amine is CCC(CC)NCCOC1=CC(C)C(C)C=C1.
What is the InChIKey of N-[2-(3,4-dimethylcyclohexa-1,5-dien-1-yl)oxyethyl]pentan-3-amine?
The InChIKey is NDDHBBAZSCFHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-5-14(6-2)16-9-10-17-15-8-7-12(3)13(4)11-15/h7-8,11-14,16H,5-6,9-10H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethylcyclohexa-1,5-dien-1-yl)oxyethyl]pentan-3-amine?
N-[2-(3,4-dimethylcyclohexa-1,5-dien-1-yl)oxyethyl]pentan-3-amine has a molecular weight of 237.39 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylcyclohexa-1,5-dien-1-yl)oxyethyl]pentan-3-amine is sourced from PubChem (CID 166649077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).