3,3-dimethylbutan-1-amine;ethane;4-(piperazin-1-ylmethyl)piperidine-1-carbaldehyde

C19H42N4O — CID 163269334

IUPAC3,3-dimethylbutan-1-amine;ethane;4-(piperazin-1-ylmethyl)piperidine-1-carbaldehyde
SMILESCC.CC(C)(C)CCN.O=CN1CCC(CN2CCNCC2)CC1
InChIInChI=1S/C11H21N3O.C6H15N.C2H6/c15-10-14-5-1-11(2-6-14)9-13-7-3-12-4-8-13;1-6(2,3)4-5-7;1-2/h10-12H,1-9H2;4-5,7H2,1-3H3;1-2H3
InChIKeyIFLDJIUENQBTHN-UHFFFAOYSA-N
MW342.57 g/mol
LogP2.17
Rot. Bonds4

About 3,3-dimethylbutan-1-amine;ethane;4-(piperazin-1-ylmethyl)piperidine-1-carbaldehyde

3,3-dimethylbutan-1-amine;ethane;4-(piperazin-1-ylmethyl)piperidine-1-carbaldehyde (PubChem CID 163269334) has the molecular formula C19H42N4O and a molecular weight of 342.57 g/mol. Its IUPAC name is 3,3-dimethylbutan-1-amine;ethane;4-(piperazin-1-ylmethyl)piperidine-1-carbaldehyde.

Molecular Properties

Compound Name3,3-dimethylbutan-1-amine;ethane;4-(piperazin-1-ylmethyl)piperidine-1-carbaldehyde
PubChem CID163269334
Molecular FormulaC19H42N4O
Molecular Weight342.57 g/mol
Exact Mass342.34
IUPAC Name3,3-dimethylbutan-1-amine;ethane;4-(piperazin-1-ylmethyl)piperidine-1-carbaldehyde
SMILESCC.CC(C)(C)CCN.O=CN1CCC(CN2CCNCC2)CC1
InChIInChI=1S/C11H21N3O.C6H15N.C2H6/c15-10-14-5-1-11(2-6-14)9-13-7-3-12-4-8-13;1-6(2,3)4-5-7;1-2/h10-12H,1-9H2;4-5,7H2,1-3H3;1-2H3
InChIKeyIFLDJIUENQBTHN-UHFFFAOYSA-N
XLogP2.17
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.57
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-Methanidyl-4-[(2-methylpropylamino)methyl]piperidin-1-yl]-tritiomethanone;yttrium
CID 57618910
N-[2-(4-methylpiperidin-1-yl)ethyl]formamide
CID 64992287
4-(Piperidin-4-ylmethyl)piperazine-1-carbaldehyde
CID 82078132
4-(Piperazin-1-ylmethyl)piperidine-1-carbaldehyde
CID 82508367
3,9-Diazaspiro[5.5]undecane-3-carbaldehyde
CID 83618520
4-(2-Piperidin-4-ylethyl)piperazine-1-carbaldehyde
CID 83709356
N-[(4-methylpiperazin-1-yl)-piperidin-4-ylmethyl]formamide
CID 91272128
4-tert-butyl-N-(2-piperazin-1-ylethyl)piperidine-1-carboxamide
CID 118688709
4-tert-butyl-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide
CID 118688710
3,3-Dimethyl-1-[4-(piperazin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 140912295
ethane;1-ethyl-4-(2-piperidin-1-ylethyl)piperazine;N-methylformamide
CID 142391074
Ethane;4-methylpiperidine;piperazine-1-carbaldehyde
CID 144962750

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-1-amine;ethane;4-(piperazin-1-ylmethyl)piperidine-1-carbaldehyde?
The IUPAC name of 3,3-dimethylbutan-1-amine;ethane;4-(piperazin-1-ylmethyl)piperidine-1-carbaldehyde (CID 163269334) is 3,3-dimethylbutan-1-amine;ethane;4-(piperazin-1-ylmethyl)piperidine-1-carbaldehyde.
What is the SMILES notation for 3,3-dimethylbutan-1-amine;ethane;4-(piperazin-1-ylmethyl)piperidine-1-carbaldehyde?
The canonical SMILES for 3,3-dimethylbutan-1-amine;ethane;4-(piperazin-1-ylmethyl)piperidine-1-carbaldehyde is CC.CC(C)(C)CCN.O=CN1CCC(CN2CCNCC2)CC1.
What is the InChIKey of 3,3-dimethylbutan-1-amine;ethane;4-(piperazin-1-ylmethyl)piperidine-1-carbaldehyde?
The InChIKey is IFLDJIUENQBTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O.C6H15N.C2H6/c15-10-14-5-1-11(2-6-14)9-13-7-3-12-4-8-13;1-6(2,3)4-5-7;1-2/h10-12H,1-9H2;4-5,7H2,1-3H3;1-2H3.
What are the key properties of 3,3-dimethylbutan-1-amine;ethane;4-(piperazin-1-ylmethyl)piperidine-1-carbaldehyde?
3,3-dimethylbutan-1-amine;ethane;4-(piperazin-1-ylmethyl)piperidine-1-carbaldehyde has a molecular weight of 342.57 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-1-amine;ethane;4-(piperazin-1-ylmethyl)piperidine-1-carbaldehyde is sourced from PubChem (CID 163269334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).