1-(2-ethylcyclohepta-1,3,5-trien-1-yl)propan-2-imine

C12H17N — CID 123479326

IUPAC1-(2-ethylcyclohepta-1,3,5-trien-1-yl)propan-2-imine
SMILES[H]/N=C(\C)CC1=C(CC)C=CC=CC1
InChIInChI=1S/C12H17N/c1-3-11-7-5-4-6-8-12(11)9-10(2)13/h4-7,13H,3,8-9H2,1-2H3/b13-10+
InChIKeyBZIDSBYTHGDVTQ-JLHYYAGUSA-N
MW175.28 g/mol
LogP3.64
Rot. Bonds3

About 1-(2-ethylcyclohepta-1,3,5-trien-1-yl)propan-2-imine

1-(2-ethylcyclohepta-1,3,5-trien-1-yl)propan-2-imine (PubChem CID 123479326) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 1-(2-ethylcyclohepta-1,3,5-trien-1-yl)propan-2-imine.

Molecular Properties

Compound Name1-(2-ethylcyclohepta-1,3,5-trien-1-yl)propan-2-imine
PubChem CID123479326
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name1-(2-ethylcyclohepta-1,3,5-trien-1-yl)propan-2-imine
SMILES[H]/N=C(\C)CC1=C(CC)C=CC=CC1
InChIInChI=1S/C12H17N/c1-3-11-7-5-4-6-8-12(11)9-10(2)13/h4-7,13H,3,8-9H2,1-2H3/b13-10+
InChIKeyBZIDSBYTHGDVTQ-JLHYYAGUSA-N
XLogP3.64
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1-[(2-ethylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene
CID 19381548
1-ethyl-2-methylcyclohepta-1,3,5-triene
CID 143683160
2-ethylcycloocta-1,3,5-trien-1-amine
CID 67050807
(5E)-5-butan-2-ylidenecyclohexa-1,3-diene
CID 10978663
(2-ethylcyclohepta-1,3,5-trien-1-yl)-(3-ethyl-4-pyridinyl)methanone
CID 142255618
2-ethyl-1-(6-methylcyclohexa-1,5-dien-1-yl)cyclohepta-1,3,5-triene
CID 162362812
2-(2-iminopropyl)phenol;manganese
CID 174719483
3-ethyl-2-methylcyclonona-2,4,6-trien-1-one
CID 123616852
calcium bis(2-propylcyclohepta-1,3,5-trien-1-olate)
CID 140751950
CID 6914078
CID 6914078
1-ethyl-2-methylcyclopenta-1,3-diene
CID 18355720
1-thiophen-2-ylpropan-2-imine
CID 90887944

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylcyclohepta-1,3,5-trien-1-yl)propan-2-imine?
The IUPAC name of 1-(2-ethylcyclohepta-1,3,5-trien-1-yl)propan-2-imine (CID 123479326) is 1-(2-ethylcyclohepta-1,3,5-trien-1-yl)propan-2-imine.
What is the SMILES notation for 1-(2-ethylcyclohepta-1,3,5-trien-1-yl)propan-2-imine?
The canonical SMILES for 1-(2-ethylcyclohepta-1,3,5-trien-1-yl)propan-2-imine is [H]/N=C(\C)CC1=C(CC)C=CC=CC1.
What is the InChIKey of 1-(2-ethylcyclohepta-1,3,5-trien-1-yl)propan-2-imine?
The InChIKey is BZIDSBYTHGDVTQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H17N/c1-3-11-7-5-4-6-8-12(11)9-10(2)13/h4-7,13H,3,8-9H2,1-2H3/b13-10+.
What are the key properties of 1-(2-ethylcyclohepta-1,3,5-trien-1-yl)propan-2-imine?
1-(2-ethylcyclohepta-1,3,5-trien-1-yl)propan-2-imine has a molecular weight of 175.28 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylcyclohepta-1,3,5-trien-1-yl)propan-2-imine is sourced from PubChem (CID 123479326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).