3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine

C13H20N2O — CID 80722168

IUPAC3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(NCC2CCCC2)c1
InChIInChI=1S/C13H20N2O/c1-16-13-7-11(14)6-12(8-13)15-9-10-4-2-3-5-10/h6-8,10,15H,2-5,9,14H2,1H3
InChIKeyROXKICVYKCUEAQ-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.88
Rot. Bonds4

About 3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine

3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine (PubChem CID 80722168) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine
PubChem CID80722168
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(NCC2CCCC2)c1
InChIInChI=1S/C13H20N2O/c1-16-13-7-11(14)6-12(8-13)15-9-10-4-2-3-5-10/h6-8,10,15H,2-5,9,14H2,1H3
InChIKeyROXKICVYKCUEAQ-UHFFFAOYSA-N
XLogP2.88
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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
5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine
CID 80739096
3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine
CID 80723108
5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine
CID 80739281
3-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-methoxybenzene-1,3-diamine
CID 80736084
3-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzene-1,3-diamine
CID 80723151
3-N-(cyclopropylmethyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80726467
3-N-(cyclohexylmethyl)-5-fluorobenzene-1,3-diamine
CID 60876329
3-N-(1,4-dioxan-2-ylmethyl)-5-methoxybenzene-1,3-diamine
CID 80730753
5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine
CID 80738399
N-[[(1R)-cyclohex-3-en-1-yl]methyl]-3,5-dimethoxyaniline
CID 28614317
5-methoxy-3-N-[2-(oxolan-3-yl)ethyl]benzene-1,3-diamine
CID 114129611

Frequently Asked Questions

What is the IUPAC name of 3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine (CID 80722168) is 3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine is COc1cc(N)cc(NCC2CCCC2)c1.
What is the InChIKey of 3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine?
The InChIKey is ROXKICVYKCUEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-16-13-7-11(14)6-12(8-13)15-9-10-4-2-3-5-10/h6-8,10,15H,2-5,9,14H2,1H3.
What are the key properties of 3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine?
3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine has a molecular weight of 220.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine is sourced from PubChem (CID 80722168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).