N-(1,3-benzodioxol-4-ylmethyl)-1-methylcyclopent-3-en-1-amine

C14H17NO2 — CID 167922399

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-methylcyclopent-3-en-1-amine
SMILESCC1(NCc2cccc3c2OCO3)CC=CC1
InChIInChI=1S/C14H17NO2/c1-14(7-2-3-8-14)15-9-11-5-4-6-12-13(11)17-10-16-12/h2-6,15H,7-10H2,1H3
InChIKeyZNSHROIMJIQXSN-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.61
Rot. Bonds3

About N-(1,3-benzodioxol-4-ylmethyl)-1-methylcyclopent-3-en-1-amine

N-(1,3-benzodioxol-4-ylmethyl)-1-methylcyclopent-3-en-1-amine (PubChem CID 167922399) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1-methylcyclopent-3-en-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-methylcyclopent-3-en-1-amine
PubChem CID167922399
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-methylcyclopent-3-en-1-amine
SMILESCC1(NCc2cccc3c2OCO3)CC=CC1
InChIInChI=1S/C14H17NO2/c1-14(7-2-3-8-14)15-9-11-5-4-6-12-13(11)17-10-16-12/h2-6,15H,7-10H2,1H3
InChIKeyZNSHROIMJIQXSN-UHFFFAOYSA-N
XLogP2.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79357909
1-(1,3-benzodioxol-4-yl)-N-ethoxymethanamine
CID 82710463
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
1-(1,3-benzodioxol-4-yl)-N-(2-methoxyethoxy)methanamine
CID 82711940
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methyloxan-3-amine
CID 103897407
N-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine
CID 115696567
3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155406
N-(1,3-benzodioxol-4-ylmethyl)ethanesulfonamide
CID 47372906
1-[(1,3-benzodioxol-4-ylmethylamino)methyl]-N,N-dimethylcyclobutan-1-amine
CID 105415496
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline
CID 65467779
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
1-[(1,3-benzodioxol-4-ylmethylamino)methyl]-N,N-dimethylcyclopentan-1-amine
CID 115281056

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-methylcyclopent-3-en-1-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-methylcyclopent-3-en-1-amine (CID 167922399) is N-(1,3-benzodioxol-4-ylmethyl)-1-methylcyclopent-3-en-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-methylcyclopent-3-en-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-methylcyclopent-3-en-1-amine is CC1(NCc2cccc3c2OCO3)CC=CC1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-methylcyclopent-3-en-1-amine?
The InChIKey is ZNSHROIMJIQXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14(7-2-3-8-14)15-9-11-5-4-6-12-13(11)17-10-16-12/h2-6,15H,7-10H2,1H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-methylcyclopent-3-en-1-amine?
N-(1,3-benzodioxol-4-ylmethyl)-1-methylcyclopent-3-en-1-amine has a molecular weight of 231.29 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-1-methylcyclopent-3-en-1-amine is sourced from PubChem (CID 167922399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).