3-[(propan-2-ylamino)methyl]pentanal

C9H19NO — CID 88913198

IUPAC3-[(propan-2-ylamino)methyl]pentanal
SMILESCCC(CC=O)CNC(C)C
InChIInChI=1S/C9H19NO/c1-4-9(5-6-11)7-10-8(2)3/h6,8-10H,4-5,7H2,1-3H3
InChIKeyOPAHWACQVAVYTB-UHFFFAOYSA-N
MW157.26 g/mol
LogP1.60
Rot. Bonds6

About 3-[(propan-2-ylamino)methyl]pentanal

3-[(propan-2-ylamino)methyl]pentanal (PubChem CID 88913198) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is 3-[(propan-2-ylamino)methyl]pentanal.

Molecular Properties

Compound Name3-[(propan-2-ylamino)methyl]pentanal
PubChem CID88913198
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Name3-[(propan-2-ylamino)methyl]pentanal
SMILESCCC(CC=O)CNC(C)C
InChIInChI=1S/C9H19NO/c1-4-9(5-6-11)7-10-8(2)3/h6,8-10H,4-5,7H2,1-3H3
InChIKeyOPAHWACQVAVYTB-UHFFFAOYSA-N
XLogP1.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
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-[(propan-2-ylamino)methyl]pentanal?
The IUPAC name of 3-[(propan-2-ylamino)methyl]pentanal (CID 88913198) is 3-[(propan-2-ylamino)methyl]pentanal.
What is the SMILES notation for 3-[(propan-2-ylamino)methyl]pentanal?
The canonical SMILES for 3-[(propan-2-ylamino)methyl]pentanal is CCC(CC=O)CNC(C)C.
What is the InChIKey of 3-[(propan-2-ylamino)methyl]pentanal?
The InChIKey is OPAHWACQVAVYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO/c1-4-9(5-6-11)7-10-8(2)3/h6,8-10H,4-5,7H2,1-3H3.
What are the key properties of 3-[(propan-2-ylamino)methyl]pentanal?
3-[(propan-2-ylamino)methyl]pentanal has a molecular weight of 157.26 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(propan-2-ylamino)methyl]pentanal is sourced from PubChem (CID 88913198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).