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

C16H26N2O — CID 114543343

IUPAC3-N-(3,3-dimethylcyclopentyl)-5-propan-2-yloxybenzene-1,3-diamine
SMILESCC(C)Oc1cc(N)cc(NC2CCC(C)(C)C2)c1
InChIInChI=1S/C16H26N2O/c1-11(2)19-15-8-12(17)7-14(9-15)18-13-5-6-16(3,4)10-13/h7-9,11,13,18H,5-6,10,17H2,1-4H3
InChIKeyYRFVXESRYMVSFT-UHFFFAOYSA-N
MW262.40 g/mol
LogP4.05
Rot. Bonds4

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

3-N-(3,3-dimethylcyclopentyl)-5-propan-2-yloxybenzene-1,3-diamine (PubChem CID 114543343) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 3-N-(3,3-dimethylcyclopentyl)-5-propan-2-yloxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3,3-dimethylcyclopentyl)-5-propan-2-yloxybenzene-1,3-diamine
PubChem CID114543343
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name3-N-(3,3-dimethylcyclopentyl)-5-propan-2-yloxybenzene-1,3-diamine
SMILESCC(C)Oc1cc(N)cc(NC2CCC(C)(C)C2)c1
InChIInChI=1S/C16H26N2O/c1-11(2)19-15-8-12(17)7-14(9-15)18-13-5-6-16(3,4)10-13/h7-9,11,13,18H,5-6,10,17H2,1-4H3
InChIKeyYRFVXESRYMVSFT-UHFFFAOYSA-N
XLogP4.05
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3,3-dimethylcyclopentyl)-5-propan-2-yloxybenzene-1,3-diamine?
The IUPAC name of 3-N-(3,3-dimethylcyclopentyl)-5-propan-2-yloxybenzene-1,3-diamine (CID 114543343) is 3-N-(3,3-dimethylcyclopentyl)-5-propan-2-yloxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3,3-dimethylcyclopentyl)-5-propan-2-yloxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(3,3-dimethylcyclopentyl)-5-propan-2-yloxybenzene-1,3-diamine is CC(C)Oc1cc(N)cc(NC2CCC(C)(C)C2)c1.
What is the InChIKey of 3-N-(3,3-dimethylcyclopentyl)-5-propan-2-yloxybenzene-1,3-diamine?
The InChIKey is YRFVXESRYMVSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-11(2)19-15-8-12(17)7-14(9-15)18-13-5-6-16(3,4)10-13/h7-9,11,13,18H,5-6,10,17H2,1-4H3.
What are the key properties of 3-N-(3,3-dimethylcyclopentyl)-5-propan-2-yloxybenzene-1,3-diamine?
3-N-(3,3-dimethylcyclopentyl)-5-propan-2-yloxybenzene-1,3-diamine has a molecular weight of 262.40 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,3-dimethylcyclopentyl)-5-propan-2-yloxybenzene-1,3-diamine is sourced from PubChem (CID 114543343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).