N'-(1,3-benzoxazol-2-yl)-N-cycloheptylethane-1,2-diamine

C16H23N3O — CID 115306743

IUPACN'-(1,3-benzoxazol-2-yl)-N-cycloheptylethane-1,2-diamine
SMILESc1ccc2oc(NCCNC3CCCCCC3)nc2c1
InChIInChI=1S/C16H23N3O/c1-2-4-8-13(7-3-1)17-11-12-18-16-19-14-9-5-6-10-15(14)20-16/h5-6,9-10,13,17H,1-4,7-8,11-12H2,(H,18,19)
InChIKeyKNNGUEWRFKFFSF-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.55
Rot. Bonds5

About N'-(1,3-benzoxazol-2-yl)-N-cycloheptylethane-1,2-diamine

N'-(1,3-benzoxazol-2-yl)-N-cycloheptylethane-1,2-diamine (PubChem CID 115306743) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is N'-(1,3-benzoxazol-2-yl)-N-cycloheptylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(1,3-benzoxazol-2-yl)-N-cycloheptylethane-1,2-diamine
PubChem CID115306743
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC NameN'-(1,3-benzoxazol-2-yl)-N-cycloheptylethane-1,2-diamine
SMILESc1ccc2oc(NCCNC3CCCCCC3)nc2c1
InChIInChI=1S/C16H23N3O/c1-2-4-8-13(7-3-1)17-11-12-18-16-19-14-9-5-6-10-15(14)20-16/h5-6,9-10,13,17H,1-4,7-8,11-12H2,(H,18,19)
InChIKeyKNNGUEWRFKFFSF-UHFFFAOYSA-N
XLogP3.55
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzoxazol-2-yl)-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 63318578
N-[2-(2-cyclohexylphenyl)ethyl]-1,3-benzoxazol-2-amine
CID 19426787
N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-2-amine
CID 55023477
N'-(1,2,4-benzotriazin-3-yl)-N-cycloheptylethane-1,2-diamine
CID 103204756
N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine
CID 62577459
N-propyl-1,3-benzoxazol-2-amine
CID 584386
N-(4-chlorobutyl)-1,3-benzoxazol-2-amine
CID 106845081
N-cycloheptyl-N'-quinolin-2-ylethane-1,2-diamine
CID 115306733
N'-(1,3-benzoxazol-2-yl)pentane-1,5-diamine
CID 107323559
1-(1,3-benzoxazol-2-yl)-N-[2-(cycloheptylamino)ethyl]piperidine-4-carboxamide
CID 119620972
N-(1,3-benzoxazol-2-yl)-1-cyclohexylethane-1,2-diamine
CID 115309571
N-(oxan-4-ylmethyl)-1,3-benzoxazol-2-amine
CID 62351549

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzoxazol-2-yl)-N-cycloheptylethane-1,2-diamine?
The IUPAC name of N'-(1,3-benzoxazol-2-yl)-N-cycloheptylethane-1,2-diamine (CID 115306743) is N'-(1,3-benzoxazol-2-yl)-N-cycloheptylethane-1,2-diamine.
What is the SMILES notation for N'-(1,3-benzoxazol-2-yl)-N-cycloheptylethane-1,2-diamine?
The canonical SMILES for N'-(1,3-benzoxazol-2-yl)-N-cycloheptylethane-1,2-diamine is c1ccc2oc(NCCNC3CCCCCC3)nc2c1.
What is the InChIKey of N'-(1,3-benzoxazol-2-yl)-N-cycloheptylethane-1,2-diamine?
The InChIKey is KNNGUEWRFKFFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-2-4-8-13(7-3-1)17-11-12-18-16-19-14-9-5-6-10-15(14)20-16/h5-6,9-10,13,17H,1-4,7-8,11-12H2,(H,18,19).
What are the key properties of N'-(1,3-benzoxazol-2-yl)-N-cycloheptylethane-1,2-diamine?
N'-(1,3-benzoxazol-2-yl)-N-cycloheptylethane-1,2-diamine has a molecular weight of 273.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzoxazol-2-yl)-N-cycloheptylethane-1,2-diamine is sourced from PubChem (CID 115306743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).