N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-propylcyclopropan-1-amine

C16H22ClNO2 — CID 103711558

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-propylcyclopropan-1-amine
SMILESCCCC1CC1NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C16H22ClNO2/c1-2-4-12-9-14(12)18-10-11-7-13(17)16-15(8-11)19-5-3-6-20-16/h7-8,12,14,18H,2-6,9-10H2,1H3
InChIKeyIQFSJYUSWNLDRQ-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.78
Rot. Bonds5

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-propylcyclopropan-1-amine

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-propylcyclopropan-1-amine (PubChem CID 103711558) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-propylcyclopropan-1-amine.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-propylcyclopropan-1-amine
PubChem CID103711558
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-propylcyclopropan-1-amine
SMILESCCCC1CC1NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C16H22ClNO2/c1-2-4-12-9-14(12)18-10-11-7-13(17)16-15(8-11)19-5-3-6-20-16/h7-8,12,14,18H,2-6,9-10H2,1H3
InChIKeyIQFSJYUSWNLDRQ-UHFFFAOYSA-N
XLogP3.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-propylcyclopropan-1-amine with MolForge

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylcyclopentan-1-amine
CID 55173003
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hexan-1-amine
CID 43217140
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentanamine
CID 43087524
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
CID 43217019
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclohexanamine
CID 43216998
2-[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042316
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-ethylcyclohexan-1-amine
CID 63454424
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-ethylbutan-1-ol
CID 62518029
2-chloro-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-en-1-amine
CID 115574854
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-dioxothiolan-3-amine
CID 9113001
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine
CID 43810369
trans-(1R,2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine
CID 93299644

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-propylcyclopropan-1-amine?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-propylcyclopropan-1-amine (CID 103711558) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-propylcyclopropan-1-amine.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-propylcyclopropan-1-amine?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-propylcyclopropan-1-amine is CCCC1CC1NCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-propylcyclopropan-1-amine?
The InChIKey is IQFSJYUSWNLDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-2-4-12-9-14(12)18-10-11-7-13(17)16-15(8-11)19-5-3-6-20-16/h7-8,12,14,18H,2-6,9-10H2,1H3.
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-propylcyclopropan-1-amine?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-propylcyclopropan-1-amine has a molecular weight of 295.81 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-propylcyclopropan-1-amine is sourced from PubChem (CID 103711558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).