2-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide

C14H23N3O — CID 77028016

IUPAC2-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCCCC(CC)NCc1ccccc1C(N)=NO
InChIInChI=1S/C14H23N3O/c1-3-7-12(4-2)16-10-11-8-5-6-9-13(11)14(15)17-18/h5-6,8-9,12,16,18H,3-4,7,10H2,1-2H3,(H2,15,17)
InChIKeyWNCPWKIEAQDDRC-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.45
Rot. Bonds7

About 2-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide

2-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77028016) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77028016
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCCCC(CC)NCc1ccccc1C(N)=NO
InChIInChI=1S/C14H23N3O/c1-3-7-12(4-2)16-10-11-8-5-6-9-13(11)14(15)17-18/h5-6,8-9,12,16,18H,3-4,7,10H2,1-2H3,(H2,15,17)
InChIKeyWNCPWKIEAQDDRC-UHFFFAOYSA-N
XLogP2.45
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031931
N'-hydroxy-2-(propylaminomethyl)benzenecarboximidamide
CID 77028736
3-chloro-4-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667113
2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 114417441
N'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide
CID 113492257
N'-hydroxy-2-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide
CID 77045231
2-[(3-ethylpentan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77055815
N'-hydroxy-3-[(2-methylphenyl)methylamino]pentanimidamide
CID 77029037
2-[[1-(2-chlorophenyl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77031145
2-(aminomethyl)-N'-hydroxybenzenecarboximidamide
CID 22358532
2-butyl-N'-hydroxybenzenecarboximidamide
CID 141269238
2-[[4-(furan-2-yl)butan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77032802

Frequently Asked Questions

What is the IUPAC name of 2-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide (CID 77028016) is 2-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide is CCCC(CC)NCc1ccccc1C(N)=NO.
What is the InChIKey of 2-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is WNCPWKIEAQDDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-3-7-12(4-2)16-10-11-8-5-6-9-13(11)14(15)17-18/h5-6,8-9,12,16,18H,3-4,7,10H2,1-2H3,(H2,15,17).
What are the key properties of 2-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
2-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 249.36 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77028016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).