N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]but-3-en-1-amine;molecular hydrogen

C13H23N — CID 143306440

IUPACN-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]but-3-en-1-amine;molecular hydrogen
SMILESC=CCCNCCC1=CC(C)CC=C1.[H][H]
InChIInChI=1S/C13H21N.H2/c1-3-4-9-14-10-8-13-7-5-6-12(2)11-13;/h3,5,7,11-12,14H,1,4,6,8-10H2,2H3;1H
InChIKeyOBAGDAOQQZZGLA-UHFFFAOYSA-N
MW193.33 g/mol
LogP3.31
Rot. Bonds6

About N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]but-3-en-1-amine;molecular hydrogen

N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]but-3-en-1-amine;molecular hydrogen (PubChem CID 143306440) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]but-3-en-1-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]but-3-en-1-amine;molecular hydrogen
PubChem CID143306440
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC NameN-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]but-3-en-1-amine;molecular hydrogen
SMILESC=CCCNCCC1=CC(C)CC=C1.[H][H]
InChIInChI=1S/C13H21N.H2/c1-3-4-9-14-10-8-13-7-5-6-12(2)11-13;/h3,5,7,11-12,14H,1,4,6,8-10H2,2H3;1H
InChIKeyOBAGDAOQQZZGLA-UHFFFAOYSA-N
XLogP3.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]but-3-en-1-amine;molecular hydrogen?
The IUPAC name of N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]but-3-en-1-amine;molecular hydrogen (CID 143306440) is N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]but-3-en-1-amine;molecular hydrogen.
What is the SMILES notation for N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]but-3-en-1-amine;molecular hydrogen?
The canonical SMILES for N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]but-3-en-1-amine;molecular hydrogen is C=CCCNCCC1=CC(C)CC=C1.[H][H].
What is the InChIKey of N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]but-3-en-1-amine;molecular hydrogen?
The InChIKey is OBAGDAOQQZZGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N.H2/c1-3-4-9-14-10-8-13-7-5-6-12(2)11-13;/h3,5,7,11-12,14H,1,4,6,8-10H2,2H3;1H.
What are the key properties of N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]but-3-en-1-amine;molecular hydrogen?
N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]but-3-en-1-amine;molecular hydrogen has a molecular weight of 193.33 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]but-3-en-1-amine;molecular hydrogen is sourced from PubChem (CID 143306440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).