N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine

C16H23NO2 — CID 62596277

IUPACN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine
SMILESCCCNCC1(c2ccc3c(c2)OCCO3)CCC1
InChIInChI=1S/C16H23NO2/c1-2-8-17-12-16(6-3-7-16)13-4-5-14-15(11-13)19-10-9-18-14/h4-5,11,17H,2-3,6-10,12H2,1H3
InChIKeyQIDHPTYDPHZPHF-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.88
Rot. Bonds5

About N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine

N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine (PubChem CID 62596277) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine
PubChem CID62596277
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC NameN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine
SMILESCCCNCC1(c2ccc3c(c2)OCCO3)CCC1
InChIInChI=1S/C16H23NO2/c1-2-8-17-12-16(6-3-7-16)13-4-5-14-15(11-13)19-10-9-18-14/h4-5,11,17H,2-3,6-10,12H2,1H3
InChIKeyQIDHPTYDPHZPHF-UHFFFAOYSA-N
XLogP2.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclopropanamine
CID 62594065
N-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]propan-1-amine
CID 63511575
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]methyl]cyclopropanamine
CID 62596832
N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3-phenylpropan-1-amine
CID 4978939
N-[(1-naphthalen-2-ylcyclohexyl)methyl]propan-1-amine
CID 146383246
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-methylbutanamide
CID 51283138
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclopentane-1-carboxamide
CID 119275364
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111852398
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine
CID 65353730
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclohexane-1-carboxamide
CID 119275374
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-ethylthiophene-2-carboxamide
CID 60566864
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-prop-2-ynylguanidine
CID 119148996

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine (CID 62596277) is N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine is CCCNCC1(c2ccc3c(c2)OCCO3)CCC1.
What is the InChIKey of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine?
The InChIKey is QIDHPTYDPHZPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-2-8-17-12-16(6-3-7-16)13-4-5-14-15(11-13)19-10-9-18-14/h4-5,11,17H,2-3,6-10,12H2,1H3.
What are the key properties of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine?
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine has a molecular weight of 261.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine is sourced from PubChem (CID 62596277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).