4-[2-(diethylamino)ethylamino]azepane-1-carbaldehyde

C13H27N3O — CID 142887001

IUPAC4-[2-(diethylamino)ethylamino]azepane-1-carbaldehyde
SMILESCCN(CC)CCNC1CCCN(C=O)CC1
InChIInChI=1S/C13H27N3O/c1-3-15(4-2)11-8-14-13-6-5-9-16(12-17)10-7-13/h12-14H,3-11H2,1-2H3
InChIKeyMXPOUUUCNRMDQY-UHFFFAOYSA-N
MW241.38 g/mol
LogP0.93
Rot. Bonds7

About 4-[2-(diethylamino)ethylamino]azepane-1-carbaldehyde

4-[2-(diethylamino)ethylamino]azepane-1-carbaldehyde (PubChem CID 142887001) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethylamino]azepane-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(diethylamino)ethylamino]azepane-1-carbaldehyde
PubChem CID142887001
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name4-[2-(diethylamino)ethylamino]azepane-1-carbaldehyde
SMILESCCN(CC)CCNC1CCCN(C=O)CC1
InChIInChI=1S/C13H27N3O/c1-3-15(4-2)11-8-14-13-6-5-9-16(12-17)10-7-13/h12-14H,3-11H2,1-2H3
InChIKeyMXPOUUUCNRMDQY-UHFFFAOYSA-N
XLogP0.93
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(diethylamino)ethylamino]piperidin-1-yl]ethanone
CID 43222555
N',N'-diethyl-N-[1-(2-methylpropyl)piperidin-4-yl]ethane-1,2-diamine
CID 103775624
N',N'-diethyl-N-(1-pyridin-2-ylpiperidin-4-yl)ethane-1,2-diamine
CID 43761755
N-(4-chlorocyclohexyl)-N',N'-diethylethane-1,2-diamine
CID 107913675
N'-butyl-N-cycloheptyl-N'-ethylethane-1,2-diamine
CID 62575467
N-cycloheptyl-N'-(2-ethoxyethyl)-N'-ethylethane-1,2-diamine
CID 63690919
N'-(cyclobutylmethyl)-N-cyclohexyl-N'-ethylethane-1,2-diamine
CID 107402209
N',N'-diethyl-N-[(3R)-thian-3-yl]ethane-1,2-diamine
CID 94885646
4-propan-2-ylazepane-1-carbaldehyde
CID 64991796
N-cyclopropyl-N',N'-diethylpropane-1,3-diamine
CID 60866749
4-[3-(diethylamino)propylamino]piperidine-1-carboxamide
CID 43763196
N'-cyclopentyl-N-ethylethane-1,2-diamine
CID 61150069

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)ethylamino]azepane-1-carbaldehyde?
The IUPAC name of 4-[2-(diethylamino)ethylamino]azepane-1-carbaldehyde (CID 142887001) is 4-[2-(diethylamino)ethylamino]azepane-1-carbaldehyde.
What is the SMILES notation for 4-[2-(diethylamino)ethylamino]azepane-1-carbaldehyde?
The canonical SMILES for 4-[2-(diethylamino)ethylamino]azepane-1-carbaldehyde is CCN(CC)CCNC1CCCN(C=O)CC1.
What is the InChIKey of 4-[2-(diethylamino)ethylamino]azepane-1-carbaldehyde?
The InChIKey is MXPOUUUCNRMDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-3-15(4-2)11-8-14-13-6-5-9-16(12-17)10-7-13/h12-14H,3-11H2,1-2H3.
What are the key properties of 4-[2-(diethylamino)ethylamino]azepane-1-carbaldehyde?
4-[2-(diethylamino)ethylamino]azepane-1-carbaldehyde has a molecular weight of 241.38 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethylamino]azepane-1-carbaldehyde is sourced from PubChem (CID 142887001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).