N-buta-1,3-dien-2-yl-5-propan-2-ylcyclohexa-1,5-dien-1-amine

C13H19N — CID 167082856

IUPACN-buta-1,3-dien-2-yl-5-propan-2-ylcyclohexa-1,5-dien-1-amine
SMILESC=CC(=C)NC1=CCCC(C(C)C)=C1
InChIInChI=1S/C13H19N/c1-5-11(4)14-13-8-6-7-12(9-13)10(2)3/h5,8-10,14H,1,4,6-7H2,2-3H3
InChIKeyOYNZVHHDIWEZQI-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.54
Rot. Bonds4

About N-buta-1,3-dien-2-yl-5-propan-2-ylcyclohexa-1,5-dien-1-amine

N-buta-1,3-dien-2-yl-5-propan-2-ylcyclohexa-1,5-dien-1-amine (PubChem CID 167082856) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-5-propan-2-ylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-5-propan-2-ylcyclohexa-1,5-dien-1-amine
PubChem CID167082856
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC NameN-buta-1,3-dien-2-yl-5-propan-2-ylcyclohexa-1,5-dien-1-amine
SMILESC=CC(=C)NC1=CCCC(C(C)C)=C1
InChIInChI=1S/C13H19N/c1-5-11(4)14-13-8-6-7-12(9-13)10(2)3/h5,8-10,14H,1,4,6-7H2,2-3H3
InChIKeyOYNZVHHDIWEZQI-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-5-propan-2-ylcyclohexa-1,5-dien-1-amine?
The IUPAC name of N-buta-1,3-dien-2-yl-5-propan-2-ylcyclohexa-1,5-dien-1-amine (CID 167082856) is N-buta-1,3-dien-2-yl-5-propan-2-ylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-buta-1,3-dien-2-yl-5-propan-2-ylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-buta-1,3-dien-2-yl-5-propan-2-ylcyclohexa-1,5-dien-1-amine is C=CC(=C)NC1=CCCC(C(C)C)=C1.
What is the InChIKey of N-buta-1,3-dien-2-yl-5-propan-2-ylcyclohexa-1,5-dien-1-amine?
The InChIKey is OYNZVHHDIWEZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-5-11(4)14-13-8-6-7-12(9-13)10(2)3/h5,8-10,14H,1,4,6-7H2,2-3H3.
What are the key properties of N-buta-1,3-dien-2-yl-5-propan-2-ylcyclohexa-1,5-dien-1-amine?
N-buta-1,3-dien-2-yl-5-propan-2-ylcyclohexa-1,5-dien-1-amine has a molecular weight of 189.30 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-5-propan-2-ylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 167082856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).