3-[bis(2-methylpropyl)amino]pentanal

C13H27NO — CID 54010083

IUPAC3-[bis(2-methylpropyl)amino]pentanal
SMILESCCC(CC=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C13H27NO/c1-6-13(7-8-15)14(9-11(2)3)10-12(4)5/h8,11-13H,6-7,9-10H2,1-5H3
InChIKeyIRRYHQLXIJPTCC-UHFFFAOYSA-N
MW213.36 g/mol
LogP2.97
Rot. Bonds8

About 3-[bis(2-methylpropyl)amino]pentanal

3-[bis(2-methylpropyl)amino]pentanal (PubChem CID 54010083) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 3-[bis(2-methylpropyl)amino]pentanal.

Molecular Properties

Compound Name3-[bis(2-methylpropyl)amino]pentanal
PubChem CID54010083
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name3-[bis(2-methylpropyl)amino]pentanal
SMILESCCC(CC=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C13H27NO/c1-6-13(7-8-15)14(9-11(2)3)10-12(4)5/h8,11-13H,6-7,9-10H2,1-5H3
InChIKeyIRRYHQLXIJPTCC-UHFFFAOYSA-N
XLogP2.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methylpropyl)amino]pentanal?
The IUPAC name of 3-[bis(2-methylpropyl)amino]pentanal (CID 54010083) is 3-[bis(2-methylpropyl)amino]pentanal.
What is the SMILES notation for 3-[bis(2-methylpropyl)amino]pentanal?
The canonical SMILES for 3-[bis(2-methylpropyl)amino]pentanal is CCC(CC=O)N(CC(C)C)CC(C)C.
What is the InChIKey of 3-[bis(2-methylpropyl)amino]pentanal?
The InChIKey is IRRYHQLXIJPTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-6-13(7-8-15)14(9-11(2)3)10-12(4)5/h8,11-13H,6-7,9-10H2,1-5H3.
What are the key properties of 3-[bis(2-methylpropyl)amino]pentanal?
3-[bis(2-methylpropyl)amino]pentanal has a molecular weight of 213.36 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methylpropyl)amino]pentanal is sourced from PubChem (CID 54010083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).