N-[1-[butyl(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine

C13H21N3O — CID 71426067

IUPACN-[1-[butyl(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine
SMILESCCCCN(CC(C)=NO)Cc1ccccn1
InChIInChI=1S/C13H21N3O/c1-3-4-9-16(10-12(2)15-17)11-13-7-5-6-8-14-13/h5-8,17H,3-4,9-11H2,1-2H3
InChIKeyOHBUCUYWFMUODM-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.53
Rot. Bonds7

About N-[1-[butyl(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine

N-[1-[butyl(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine (PubChem CID 71426067) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N-[1-[butyl(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-[butyl(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine
PubChem CID71426067
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN-[1-[butyl(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine
SMILESCCCCN(CC(C)=NO)Cc1ccccn1
InChIInChI=1S/C13H21N3O/c1-3-4-9-16(10-12(2)15-17)11-13-7-5-6-8-14-13/h5-8,17H,3-4,9-11H2,1-2H3
InChIKeyOHBUCUYWFMUODM-UHFFFAOYSA-N
XLogP2.53
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[1-[[(2E)-2-hydroxyiminopropyl]-(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine
CID 59821034
N-[1-[furan-2-ylmethyl(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine
CID 71426063
N-(pyridin-2-ylmethyl)-N-(1H-pyrrol-2-ylmethyl)butan-1-amine
CID 15433725
[ethyl(pyridin-2-ylmethyl)amino]methanol
CID 20707216
N-pentyl-N-(pyridin-2-ylmethyl)acetamide
CID 46206176
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
N'-butyl-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine
CID 63761672
15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid
CID 90804342
6-[ethyl(pyridin-2-ylmethyl)amino]hexan-3-one
CID 106801535
copper;bis(N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine);hydrogen peroxide
CID 58058036
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 101205113

Frequently Asked Questions

What is the IUPAC name of N-[1-[butyl(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine?
The IUPAC name of N-[1-[butyl(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine (CID 71426067) is N-[1-[butyl(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine.
What is the SMILES notation for N-[1-[butyl(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine?
The canonical SMILES for N-[1-[butyl(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine is CCCCN(CC(C)=NO)Cc1ccccn1.
What is the InChIKey of N-[1-[butyl(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine?
The InChIKey is OHBUCUYWFMUODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-4-9-16(10-12(2)15-17)11-13-7-5-6-8-14-13/h5-8,17H,3-4,9-11H2,1-2H3.
What are the key properties of N-[1-[butyl(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine?
N-[1-[butyl(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine has a molecular weight of 235.33 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[butyl(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine is sourced from PubChem (CID 71426067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).