3-N-(cyclopropylmethyl)-5-propan-2-yloxybenzene-1,3-diamine

C13H20N2O — CID 80726467

IUPAC3-N-(cyclopropylmethyl)-5-propan-2-yloxybenzene-1,3-diamine
SMILESCC(C)Oc1cc(N)cc(NCC2CC2)c1
InChIInChI=1S/C13H20N2O/c1-9(2)16-13-6-11(14)5-12(7-13)15-8-10-3-4-10/h5-7,9-10,15H,3-4,8,14H2,1-2H3
InChIKeyXOOCYQRVDVAOTH-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.88
Rot. Bonds5

About 3-N-(cyclopropylmethyl)-5-propan-2-yloxybenzene-1,3-diamine

3-N-(cyclopropylmethyl)-5-propan-2-yloxybenzene-1,3-diamine (PubChem CID 80726467) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-N-(cyclopropylmethyl)-5-propan-2-yloxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(cyclopropylmethyl)-5-propan-2-yloxybenzene-1,3-diamine
PubChem CID80726467
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-N-(cyclopropylmethyl)-5-propan-2-yloxybenzene-1,3-diamine
SMILESCC(C)Oc1cc(N)cc(NCC2CC2)c1
InChIInChI=1S/C13H20N2O/c1-9(2)16-13-6-11(14)5-12(7-13)15-8-10-3-4-10/h5-7,9-10,15H,3-4,8,14H2,1-2H3
InChIKeyXOOCYQRVDVAOTH-UHFFFAOYSA-N
XLogP2.88
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-(cyclopropylmethyl)-5-methoxybenzene-1,3-diamine
CID 80726384
3-[(Z)-but-2-en-2-yl]-N-(cyclopropylmethyl)-5-propan-2-yloxyaniline
CID 142213417
3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine
CID 80722168
5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine
CID 80738399
3-N-(2-piperidin-1-ylpropyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80739984
3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine
CID 80723108
N-[2-(3-amino-5-propan-2-yloxyanilino)ethyl]acetamide
CID 80730929
3-N-(2-butoxyethyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80739389
2-[2-(3-amino-5-propan-2-yloxyanilino)ethoxy]ethanol
CID 80739762
3-N-[(4-methoxyphenyl)methyl]-5-propan-2-yloxybenzene-1,3-diamine
CID 80726923
N-(cyclobutylmethyl)-4-propan-2-yloxyaniline
CID 65458952
3-N-(3,5-dimethylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80721970

Frequently Asked Questions

What is the IUPAC name of 3-N-(cyclopropylmethyl)-5-propan-2-yloxybenzene-1,3-diamine?
The IUPAC name of 3-N-(cyclopropylmethyl)-5-propan-2-yloxybenzene-1,3-diamine (CID 80726467) is 3-N-(cyclopropylmethyl)-5-propan-2-yloxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(cyclopropylmethyl)-5-propan-2-yloxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(cyclopropylmethyl)-5-propan-2-yloxybenzene-1,3-diamine is CC(C)Oc1cc(N)cc(NCC2CC2)c1.
What is the InChIKey of 3-N-(cyclopropylmethyl)-5-propan-2-yloxybenzene-1,3-diamine?
The InChIKey is XOOCYQRVDVAOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-9(2)16-13-6-11(14)5-12(7-13)15-8-10-3-4-10/h5-7,9-10,15H,3-4,8,14H2,1-2H3.
What are the key properties of 3-N-(cyclopropylmethyl)-5-propan-2-yloxybenzene-1,3-diamine?
3-N-(cyclopropylmethyl)-5-propan-2-yloxybenzene-1,3-diamine has a molecular weight of 220.32 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(cyclopropylmethyl)-5-propan-2-yloxybenzene-1,3-diamine is sourced from PubChem (CID 80726467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).