ethane;4-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]pentanal

C14H31NO — CID 177353129

IUPACethane;4-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]pentanal
SMILESCC.CC(C)C(CC=O)CCN(C)C(C)C
InChIInChI=1S/C12H25NO.C2H6/c1-10(2)12(7-9-14)6-8-13(5)11(3)4;1-2/h9-12H,6-8H2,1-5H3;1-2H3
InChIKeyGFTWBABYSCAQAN-UHFFFAOYSA-N
MW229.41 g/mol
LogP3.60
Rot. Bonds7

About ethane;4-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]pentanal

ethane;4-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]pentanal (PubChem CID 177353129) has the molecular formula C14H31NO and a molecular weight of 229.41 g/mol. Its IUPAC name is ethane;4-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]pentanal.

Molecular Properties

Compound Nameethane;4-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]pentanal
PubChem CID177353129
Molecular FormulaC14H31NO
Molecular Weight229.41 g/mol
Exact Mass229.24
IUPAC Nameethane;4-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]pentanal
SMILESCC.CC(C)C(CC=O)CCN(C)C(C)C
InChIInChI=1S/C12H25NO.C2H6/c1-10(2)12(7-9-14)6-8-13(5)11(3)4;1-2/h9-12H,6-8H2,1-5H3;1-2H3
InChIKeyGFTWBABYSCAQAN-UHFFFAOYSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-methylpentanal
CID 57153829
3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methylpentanal
CID 163381035
1-N,5-N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-1-N,5-N-di(propan-2-yl)pentane-1,2,5-triamine
CID 122628336
3-(hydroxymethyl)-4-methylpentanal
CID 139716772
6-ethyl-N,3,7-trimethyl-N-propan-2-yloctan-1-amine
CID 174299611
4,4,4-trifluoro-N,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 143734656
(3R)-N,3-dimethyl-N-propan-2-ylpentan-1-amine;hydrofluoride
CID 176934799
(4S)-N,4,5-trimethyl-N-propan-2-ylhexan-1-amine
CID 158122450
(3S)-N,3,5-trimethyl-N-propan-2-ylhexan-1-amine
CID 158122452
N-[4-[methyl(propan-2-yl)amino]butyl]formamide
CID 64991998
N'-methyl-N-(4-methylpentyl)-N'-propan-2-ylethane-1,2-diamine
CID 59420439
N-(3-aminobutyl)-N-methylformamide
CID 90741055

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]pentanal?
The IUPAC name of ethane;4-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]pentanal (CID 177353129) is ethane;4-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]pentanal.
What is the SMILES notation for ethane;4-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]pentanal?
The canonical SMILES for ethane;4-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]pentanal is CC.CC(C)C(CC=O)CCN(C)C(C)C.
What is the InChIKey of ethane;4-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]pentanal?
The InChIKey is GFTWBABYSCAQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO.C2H6/c1-10(2)12(7-9-14)6-8-13(5)11(3)4;1-2/h9-12H,6-8H2,1-5H3;1-2H3.
What are the key properties of ethane;4-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]pentanal?
ethane;4-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]pentanal has a molecular weight of 229.41 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]pentanal is sourced from PubChem (CID 177353129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).