N-[[2-(7-chloro-1,3-benzodioxol-5-yl)cyclopropyl]methyl]propan-1-amine

C14H18ClNO2 — CID 62708725

IUPACN-[[2-(7-chloro-1,3-benzodioxol-5-yl)cyclopropyl]methyl]propan-1-amine
SMILESCCCNCC1CC1c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C14H18ClNO2/c1-2-3-16-7-10-4-11(10)9-5-12(15)14-13(6-9)17-8-18-14/h5-6,10-11,16H,2-4,7-8H2,1H3
InChIKeyJJNVNZYCTXJEPR-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.17
Rot. Bonds5

About N-[[2-(7-chloro-1,3-benzodioxol-5-yl)cyclopropyl]methyl]propan-1-amine

N-[[2-(7-chloro-1,3-benzodioxol-5-yl)cyclopropyl]methyl]propan-1-amine (PubChem CID 62708725) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is N-[[2-(7-chloro-1,3-benzodioxol-5-yl)cyclopropyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(7-chloro-1,3-benzodioxol-5-yl)cyclopropyl]methyl]propan-1-amine
PubChem CID62708725
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC NameN-[[2-(7-chloro-1,3-benzodioxol-5-yl)cyclopropyl]methyl]propan-1-amine
SMILESCCCNCC1CC1c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C14H18ClNO2/c1-2-3-16-7-10-4-11(10)9-5-12(15)14-13(6-9)17-8-18-14/h5-6,10-11,16H,2-4,7-8H2,1H3
InChIKeyJJNVNZYCTXJEPR-UHFFFAOYSA-N
XLogP3.17
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[2-(7-chloro-1,3-benzodioxol-5-yl)cyclopropyl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]propan-1-amine
CID 62708356
N-[[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]ethanamine
CID 62704401
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine
CID 78911417
N-[[2-(furan-3-yl)cyclopropyl]methyl]propan-1-amine
CID 63208002
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63464221
N-[[2-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methylpropan-1-amine
CID 62713176
N-[[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66194496
N-[[2-(5-chlorothiophen-2-yl)cyclopropyl]methyl]propan-1-amine
CID 62708727
N-[[2-(3-chloro-4-methylphenyl)cyclobutyl]methyl]propan-1-amine
CID 107561131
N-[[2-(5-chloro-1,3-thiazol-2-yl)cyclopropyl]methyl]propan-1-amine
CID 107125484
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile
CID 43143730
2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 64868326

Frequently Asked Questions

What is the IUPAC name of N-[[2-(7-chloro-1,3-benzodioxol-5-yl)cyclopropyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(7-chloro-1,3-benzodioxol-5-yl)cyclopropyl]methyl]propan-1-amine (CID 62708725) is N-[[2-(7-chloro-1,3-benzodioxol-5-yl)cyclopropyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(7-chloro-1,3-benzodioxol-5-yl)cyclopropyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(7-chloro-1,3-benzodioxol-5-yl)cyclopropyl]methyl]propan-1-amine is CCCNCC1CC1c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of N-[[2-(7-chloro-1,3-benzodioxol-5-yl)cyclopropyl]methyl]propan-1-amine?
The InChIKey is JJNVNZYCTXJEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-2-3-16-7-10-4-11(10)9-5-12(15)14-13(6-9)17-8-18-14/h5-6,10-11,16H,2-4,7-8H2,1H3.
What are the key properties of N-[[2-(7-chloro-1,3-benzodioxol-5-yl)cyclopropyl]methyl]propan-1-amine?
N-[[2-(7-chloro-1,3-benzodioxol-5-yl)cyclopropyl]methyl]propan-1-amine has a molecular weight of 267.76 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(7-chloro-1,3-benzodioxol-5-yl)cyclopropyl]methyl]propan-1-amine is sourced from PubChem (CID 62708725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).