2-aminoacetaldehyde;N-[5-(methylamino)pentyl]formamide;prop-1-ene

C12H27N3O2 — CID 165117319

IUPAC2-aminoacetaldehyde;N-[5-(methylamino)pentyl]formamide;prop-1-ene
SMILESC=CC.CNCCCCCNC=O.NCC=O
InChIInChI=1S/C7H16N2O.C3H6.C2H5NO/c1-8-5-3-2-4-6-9-7-10;1-3-2;3-1-2-4/h7-8H,2-6H2,1H3,(H,9,10);3H,1H2,2H3;2H,1,3H2
InChIKeyQYFQPCLUKCMLJC-UHFFFAOYSA-N
MW245.37 g/mol
LogP0.46
Rot. Bonds8

About 2-aminoacetaldehyde;N-[5-(methylamino)pentyl]formamide;prop-1-ene

2-aminoacetaldehyde;N-[5-(methylamino)pentyl]formamide;prop-1-ene (PubChem CID 165117319) has the molecular formula C12H27N3O2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-aminoacetaldehyde;N-[5-(methylamino)pentyl]formamide;prop-1-ene.

Molecular Properties

Compound Name2-aminoacetaldehyde;N-[5-(methylamino)pentyl]formamide;prop-1-ene
PubChem CID165117319
Molecular FormulaC12H27N3O2
Molecular Weight245.37 g/mol
Exact Mass245.21
IUPAC Name2-aminoacetaldehyde;N-[5-(methylamino)pentyl]formamide;prop-1-ene
SMILESC=CC.CNCCCCCNC=O.NCC=O
InChIInChI=1S/C7H16N2O.C3H6.C2H5NO/c1-8-5-3-2-4-6-9-7-10;1-3-2;3-1-2-4/h7-8H,2-6H2,1H3,(H,9,10);3H,1H2,2H3;2H,1,3H2
InChIKeyQYFQPCLUKCMLJC-UHFFFAOYSA-N
XLogP0.46
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(methylamino)propyl]formamide
CID 54313593
20-(methylamino)icosanal
CID 177224793
N-butylformamide;N'-methylethane-1,2-diamine
CID 142935984
ethane;8-(methylamino)octanal
CID 164864481
ethane;9-(methylamino)nonanal
CID 164864319
N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]formamide
CID 121459092
N-tetracosylformamide
CID 54077607
N-pentacosylformamide
CID 88723962
N-[3-[2-(methylamino)ethoxy]propyl]formamide
CID 171561109
N,N'-dimethylhexane-1,6-diamine;hydrochloride
CID 154634683
N-[3-[2,2-dimethyl-3-[3-(methylamino)propoxy]propoxy]propyl]formamide
CID 145023773
4-(methylamino)butanal;N-methylbutan-1-amine
CID 143130066

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetaldehyde;N-[5-(methylamino)pentyl]formamide;prop-1-ene?
The IUPAC name of 2-aminoacetaldehyde;N-[5-(methylamino)pentyl]formamide;prop-1-ene (CID 165117319) is 2-aminoacetaldehyde;N-[5-(methylamino)pentyl]formamide;prop-1-ene.
What is the SMILES notation for 2-aminoacetaldehyde;N-[5-(methylamino)pentyl]formamide;prop-1-ene?
The canonical SMILES for 2-aminoacetaldehyde;N-[5-(methylamino)pentyl]formamide;prop-1-ene is C=CC.CNCCCCCNC=O.NCC=O.
What is the InChIKey of 2-aminoacetaldehyde;N-[5-(methylamino)pentyl]formamide;prop-1-ene?
The InChIKey is QYFQPCLUKCMLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O.C3H6.C2H5NO/c1-8-5-3-2-4-6-9-7-10;1-3-2;3-1-2-4/h7-8H,2-6H2,1H3,(H,9,10);3H,1H2,2H3;2H,1,3H2.
What are the key properties of 2-aminoacetaldehyde;N-[5-(methylamino)pentyl]formamide;prop-1-ene?
2-aminoacetaldehyde;N-[5-(methylamino)pentyl]formamide;prop-1-ene has a molecular weight of 245.37 g/mol, XLogP of 0.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetaldehyde;N-[5-(methylamino)pentyl]formamide;prop-1-ene is sourced from PubChem (CID 165117319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).