3-methyl-4-(propylamino)butanal

C8H17NO — CID 123538675

IUPAC3-methyl-4-(propylamino)butanal
SMILESCCCNCC(C)CC=O
InChIInChI=1S/C8H17NO/c1-3-5-9-7-8(2)4-6-10/h6,8-9H,3-5,7H2,1-2H3
InChIKeyMRUTXBIUOHKSOS-UHFFFAOYSA-N
MW143.23 g/mol
LogP1.21
Rot. Bonds6

About 3-methyl-4-(propylamino)butanal

3-methyl-4-(propylamino)butanal (PubChem CID 123538675) has the molecular formula C8H17NO and a molecular weight of 143.23 g/mol. Its IUPAC name is 3-methyl-4-(propylamino)butanal.

Molecular Properties

Compound Name3-methyl-4-(propylamino)butanal
PubChem CID123538675
Molecular FormulaC8H17NO
Molecular Weight143.23 g/mol
Exact Mass143.13
IUPAC Name3-methyl-4-(propylamino)butanal
SMILESCCCNCC(C)CC=O
InChIInChI=1S/C8H17NO/c1-3-5-9-7-8(2)4-6-10/h6,8-9H,3-5,7H2,1-2H3
InChIKeyMRUTXBIUOHKSOS-UHFFFAOYSA-N
XLogP1.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.23
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-methylsulfanyl-N-propylpropan-1-amine
CID 63981278
2-methyl-N-propylpropan-1-amine
CID 520943
2-methyl-1-N-propylpentane-1,4-diamine
CID 123759475
(2S)-2-iodo-N-propylpropan-1-amine
CID 139491704
5-ethylsulfonyl-2-methyl-N-propylpentan-1-amine
CID 65097226
2-methyl-3-(4-methylcyclohexyl)-N-propylpropan-1-amine
CID 64776338
N,N'-dibutyl-2-methylpropane-1,3-diamine
CID 22075510
trimethyl(propylaminomethyl)phosphanium
CID 167202945
N-ethyl-2-methyl-N,N'-dipropylpropane-1,3-diamine
CID 62420843
3-(4-bromophenyl)-2-methyl-N-propylpropan-1-amine
CID 62531086
N-[2-(dimethylamino)ethyl]-N,2-dimethyl-N'-propylpropane-1,3-diamine
CID 63699519
2-methyl-4-(4-methylphenyl)-N-propylbutan-1-amine
CID 64664775

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(propylamino)butanal?
The IUPAC name of 3-methyl-4-(propylamino)butanal (CID 123538675) is 3-methyl-4-(propylamino)butanal.
What is the SMILES notation for 3-methyl-4-(propylamino)butanal?
The canonical SMILES for 3-methyl-4-(propylamino)butanal is CCCNCC(C)CC=O.
What is the InChIKey of 3-methyl-4-(propylamino)butanal?
The InChIKey is MRUTXBIUOHKSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO/c1-3-5-9-7-8(2)4-6-10/h6,8-9H,3-5,7H2,1-2H3.
What are the key properties of 3-methyl-4-(propylamino)butanal?
3-methyl-4-(propylamino)butanal has a molecular weight of 143.23 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(propylamino)butanal is sourced from PubChem (CID 123538675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).