2-(4-ethyl-2-methyl-1,4-diazepan-1-yl)acetaldehyde

C10H20N2O — CID 130648670

IUPAC2-(4-ethyl-2-methyl-1,4-diazepan-1-yl)acetaldehyde
SMILESCCN1CCCN(CC=O)C(C)C1
InChIInChI=1S/C10H20N2O/c1-3-11-5-4-6-12(7-8-13)10(2)9-11/h8,10H,3-7,9H2,1-2H3
InChIKeyTULHTKZGQWIEJM-UHFFFAOYSA-N
MW184.28 g/mol
LogP0.60
Rot. Bonds3

About 2-(4-ethyl-2-methyl-1,4-diazepan-1-yl)acetaldehyde

2-(4-ethyl-2-methyl-1,4-diazepan-1-yl)acetaldehyde (PubChem CID 130648670) has the molecular formula C10H20N2O and a molecular weight of 184.28 g/mol. Its IUPAC name is 2-(4-ethyl-2-methyl-1,4-diazepan-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4-ethyl-2-methyl-1,4-diazepan-1-yl)acetaldehyde
PubChem CID130648670
Molecular FormulaC10H20N2O
Molecular Weight184.28 g/mol
Exact Mass184.16
IUPAC Name2-(4-ethyl-2-methyl-1,4-diazepan-1-yl)acetaldehyde
SMILESCCN1CCCN(CC=O)C(C)C1
InChIInChI=1S/C10H20N2O/c1-3-11-5-4-6-12(7-8-13)10(2)9-11/h8,10H,3-7,9H2,1-2H3
InChIKeyTULHTKZGQWIEJM-UHFFFAOYSA-N
XLogP0.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(4-ethyl-2-methyl-1,4-diazepan-1-yl)ethanone
CID 130698596
2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 164874677
2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 145309569
1-(4-ethyl-3-methylpiperazin-1-yl)-3,3-dimethylbutan-2-one
CID 63609263
ethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 145309568
2-(2-propylpiperidin-1-yl)acetaldehyde
CID 83056562
ethane;4-ethyl-1,2-dimethylpiperazine
CID 142283351
(2R)-4-ethyl-1-hydroxy-2-methylpiperazine
CID 89081113
ethane;1-ethyl-3-methylpiperidine
CID 91361629
2-(11-ethyl-10-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid
CID 129089329
1,3-diethyl-2-methyl-1,3-diazinane
CID 12634508
(2R)-4-ethyl-2-methyl-1-methylsulfonylpiperazine
CID 134383274

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2-methyl-1,4-diazepan-1-yl)acetaldehyde?
The IUPAC name of 2-(4-ethyl-2-methyl-1,4-diazepan-1-yl)acetaldehyde (CID 130648670) is 2-(4-ethyl-2-methyl-1,4-diazepan-1-yl)acetaldehyde.
What is the SMILES notation for 2-(4-ethyl-2-methyl-1,4-diazepan-1-yl)acetaldehyde?
The canonical SMILES for 2-(4-ethyl-2-methyl-1,4-diazepan-1-yl)acetaldehyde is CCN1CCCN(CC=O)C(C)C1.
What is the InChIKey of 2-(4-ethyl-2-methyl-1,4-diazepan-1-yl)acetaldehyde?
The InChIKey is TULHTKZGQWIEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O/c1-3-11-5-4-6-12(7-8-13)10(2)9-11/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 2-(4-ethyl-2-methyl-1,4-diazepan-1-yl)acetaldehyde?
2-(4-ethyl-2-methyl-1,4-diazepan-1-yl)acetaldehyde has a molecular weight of 184.28 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2-methyl-1,4-diazepan-1-yl)acetaldehyde is sourced from PubChem (CID 130648670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).