2-ethyl-3-(4-iminocyclohepta-2,5-dien-1-yl)-N,N-dimethylpentan-1-amine

C16H28N2 — CID 123594107

IUPAC2-ethyl-3-(4-iminocyclohepta-2,5-dien-1-yl)-N,N-dimethylpentan-1-amine
SMILES[H]/N=C1\C=CCC(C(CC)C(CC)CN(C)C)C=C1
InChIInChI=1S/C16H28N2/c1-5-13(12-18(3)4)16(6-2)14-8-7-9-15(17)11-10-14/h7,9-11,13-14,16-17H,5-6,8,12H2,1-4H3/b17-15+
InChIKeyXPUNVTPEYRWDDM-BMRADRMJSA-N
MW248.41 g/mol
LogP3.75
Rot. Bonds6

About 2-ethyl-3-(4-iminocyclohepta-2,5-dien-1-yl)-N,N-dimethylpentan-1-amine

2-ethyl-3-(4-iminocyclohepta-2,5-dien-1-yl)-N,N-dimethylpentan-1-amine (PubChem CID 123594107) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 2-ethyl-3-(4-iminocyclohepta-2,5-dien-1-yl)-N,N-dimethylpentan-1-amine.

Molecular Properties

Compound Name2-ethyl-3-(4-iminocyclohepta-2,5-dien-1-yl)-N,N-dimethylpentan-1-amine
PubChem CID123594107
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name2-ethyl-3-(4-iminocyclohepta-2,5-dien-1-yl)-N,N-dimethylpentan-1-amine
SMILES[H]/N=C1\C=CCC(C(CC)C(CC)CN(C)C)C=C1
InChIInChI=1S/C16H28N2/c1-5-13(12-18(3)4)16(6-2)14-8-7-9-15(17)11-10-14/h7,9-11,13-14,16-17H,5-6,8,12H2,1-4H3/b17-15+
InChIKeyXPUNVTPEYRWDDM-BMRADRMJSA-N
XLogP3.75
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7Z)-6-imino-N-methyl-3,5-dimethylidene-7-(4-methylpent-4-en-2-yl)-8-(2-methylprop-2-enyl)-N-propyldodeca-7,10-dien-1-amine
CID 123332239
1-(4-ethylcyclohexyl)-2-methyl-3,7-dihydro-2H-azepin-6-imine
CID 123377160
5-(cycloocta-1,4-diene-1-carboximidoyl)-N,3,4-trimethyl-N-propylhex-5-en-1-amine
CID 123645917
(7E)-6-imino-N-methyl-7-(3-methylbut-3-en-2-yl)-3,5-dimethylidene-N-propyldodeca-7,10-dien-1-amine
CID 123979813
2-ethyl-N-methyl-N-[(Z)-2-methyliminohex-3-enyl]hexan-1-amine
CID 142102799
(Z)-7-[(Z)-dec-4-enyl]-8-ethyl-5-imino-N,N-dimethyloctadec-12-en-1-amine
CID 167038586
(Z)-3-ethenyl-4-imino-N,N-dimethylhept-5-en-1-amine
CID 167237914

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(4-iminocyclohepta-2,5-dien-1-yl)-N,N-dimethylpentan-1-amine?
The IUPAC name of 2-ethyl-3-(4-iminocyclohepta-2,5-dien-1-yl)-N,N-dimethylpentan-1-amine (CID 123594107) is 2-ethyl-3-(4-iminocyclohepta-2,5-dien-1-yl)-N,N-dimethylpentan-1-amine.
What is the SMILES notation for 2-ethyl-3-(4-iminocyclohepta-2,5-dien-1-yl)-N,N-dimethylpentan-1-amine?
The canonical SMILES for 2-ethyl-3-(4-iminocyclohepta-2,5-dien-1-yl)-N,N-dimethylpentan-1-amine is [H]/N=C1\C=CCC(C(CC)C(CC)CN(C)C)C=C1.
What is the InChIKey of 2-ethyl-3-(4-iminocyclohepta-2,5-dien-1-yl)-N,N-dimethylpentan-1-amine?
The InChIKey is XPUNVTPEYRWDDM-BMRADRMJSA-N. The full InChI is InChI=1S/C16H28N2/c1-5-13(12-18(3)4)16(6-2)14-8-7-9-15(17)11-10-14/h7,9-11,13-14,16-17H,5-6,8,12H2,1-4H3/b17-15+.
What are the key properties of 2-ethyl-3-(4-iminocyclohepta-2,5-dien-1-yl)-N,N-dimethylpentan-1-amine?
2-ethyl-3-(4-iminocyclohepta-2,5-dien-1-yl)-N,N-dimethylpentan-1-amine has a molecular weight of 248.41 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(4-iminocyclohepta-2,5-dien-1-yl)-N,N-dimethylpentan-1-amine is sourced from PubChem (CID 123594107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).