6-[[(Z)-2,4-diaminobut-1-enyl]amino]hexanal

C10H21N3O — CID 177012831

IUPAC6-[[(Z)-2,4-diaminobut-1-enyl]amino]hexanal
SMILESNCC/C(N)=C/NCCCCCC=O
InChIInChI=1S/C10H21N3O/c11-6-5-10(12)9-13-7-3-1-2-4-8-14/h8-9,13H,1-7,11-12H2/b10-9-
InChIKeyBYXRQMLAIXROAQ-KTKRTIGZSA-N
MW199.30 g/mol
LogP0.48
Rot. Bonds9

About 6-[[(Z)-2,4-diaminobut-1-enyl]amino]hexanal

6-[[(Z)-2,4-diaminobut-1-enyl]amino]hexanal (PubChem CID 177012831) has the molecular formula C10H21N3O and a molecular weight of 199.30 g/mol. Its IUPAC name is 6-[[(Z)-2,4-diaminobut-1-enyl]amino]hexanal.

Molecular Properties

Compound Name6-[[(Z)-2,4-diaminobut-1-enyl]amino]hexanal
PubChem CID177012831
Molecular FormulaC10H21N3O
Molecular Weight199.30 g/mol
Exact Mass199.17
IUPAC Name6-[[(Z)-2,4-diaminobut-1-enyl]amino]hexanal
SMILESNCC/C(N)=C/NCCCCCC=O
InChIInChI=1S/C10H21N3O/c11-6-5-10(12)9-13-7-3-1-2-4-8-14/h8-9,13H,1-7,11-12H2/b10-9-
InChIKeyBYXRQMLAIXROAQ-KTKRTIGZSA-N
XLogP0.48
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 50.48
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'}

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Related Compounds

4-amino-N-(6-oxohexyl)butanamide
CID 155175150
N-(10-aminodecyl)-10-oxodecanamide
CID 174322290
N-(9-aminononyl)-9-oxononanamide
CID 174335255
(E)-1-N-(2-aminoethyl)hex-1-ene-1,2,6-triamine
CID 163501302
12-oxododecanamide
CID 54019408
17-oxoheptadecanamide
CID 54112129
pentadecanedial
CID 22887412
4-(3-aminopropylamino)butanal
CID 19913541
4-amino-N-(4-oxobutyl)butanamide
CID 123471049
ethane;methyl N-[2-[[(Z)-2-amino-3-(2-aminoethylamino)prop-1-enyl]amino]ethyl]carbamate
CID 165117108
ethane;(Z)-1-N-methylbut-1-ene-1,2,4-triamine
CID 142951523
20-(methylamino)icosanal
CID 177224793

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-2,4-diaminobut-1-enyl]amino]hexanal?
The IUPAC name of 6-[[(Z)-2,4-diaminobut-1-enyl]amino]hexanal (CID 177012831) is 6-[[(Z)-2,4-diaminobut-1-enyl]amino]hexanal.
What is the SMILES notation for 6-[[(Z)-2,4-diaminobut-1-enyl]amino]hexanal?
The canonical SMILES for 6-[[(Z)-2,4-diaminobut-1-enyl]amino]hexanal is NCC/C(N)=C/NCCCCCC=O.
What is the InChIKey of 6-[[(Z)-2,4-diaminobut-1-enyl]amino]hexanal?
The InChIKey is BYXRQMLAIXROAQ-KTKRTIGZSA-N. The full InChI is InChI=1S/C10H21N3O/c11-6-5-10(12)9-13-7-3-1-2-4-8-14/h8-9,13H,1-7,11-12H2/b10-9-.
What are the key properties of 6-[[(Z)-2,4-diaminobut-1-enyl]amino]hexanal?
6-[[(Z)-2,4-diaminobut-1-enyl]amino]hexanal has a molecular weight of 199.30 g/mol, XLogP of 0.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-2,4-diaminobut-1-enyl]amino]hexanal is sourced from PubChem (CID 177012831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).