3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine

C16H26N2O — CID 107411332

IUPAC3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NCC2CCC(C)C2)c1
InChIInChI=1S/C16H26N2O/c1-3-6-19-16-9-14(17)8-15(10-16)18-11-13-5-4-12(2)7-13/h8-10,12-13,18H,3-7,11,17H2,1-2H3
InChIKeyTWPOAXMZSGHFNB-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.91
Rot. Bonds6

About 3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine

3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine (PubChem CID 107411332) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine
PubChem CID107411332
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NCC2CCC(C)C2)c1
InChIInChI=1S/C16H26N2O/c1-3-6-19-16-9-14(17)8-15(10-16)18-11-13-5-4-12(2)7-13/h8-10,12-13,18H,3-7,11,17H2,1-2H3
InChIKeyTWPOAXMZSGHFNB-UHFFFAOYSA-N
XLogP3.91
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.91
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

5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine
CID 80738399
5-methyl-3-N-[(3-methylcyclopentyl)methyl]benzene-1,3-diamine
CID 107411178
3-N-(cyclopropylmethyl)-5-methoxybenzene-1,3-diamine
CID 80726384
3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine
CID 80723108
3-N-cyclopentyl-5-propoxybenzene-1,3-diamine
CID 80725311
3-(cyclopentylmethoxy)-5-propoxyaniline
CID 80749152
1-(3-amino-5-propoxyanilino)-2-methylpropan-2-ol
CID 80735376
3-N-(cyclopropylmethyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80726467
5-propoxy-3-N-(3,3,3-trifluoropropyl)benzene-1,3-diamine
CID 80734994
1-(3-amino-5-propoxyanilino)propan-2-ol
CID 80721564
3-N-(3-methoxypropyl)-5-propoxybenzene-1,3-diamine
CID 80721832
5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
CID 83142729

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine (CID 107411332) is 3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(NCC2CCC(C)C2)c1.
What is the InChIKey of 3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine?
The InChIKey is TWPOAXMZSGHFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-3-6-19-16-9-14(17)8-15(10-16)18-11-13-5-4-12(2)7-13/h8-10,12-13,18H,3-7,11,17H2,1-2H3.
What are the key properties of 3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine?
3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine has a molecular weight of 262.40 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 107411332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).