N-[4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butyl]cyclopropanamine

C16H22ClNO2 — CID 65305430

IUPACN-[4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butyl]cyclopropanamine
SMILESClc1cc2c(cc1CCCCNC1CC1)OCCCO2
InChIInChI=1S/C16H22ClNO2/c17-14-11-16-15(19-8-3-9-20-16)10-12(14)4-1-2-7-18-13-5-6-13/h10-11,13,18H,1-9H2
InChIKeyVCLBOXGQTNTOKI-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.58
Rot. Bonds6

About N-[4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butyl]cyclopropanamine

N-[4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butyl]cyclopropanamine (PubChem CID 65305430) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is N-[4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butyl]cyclopropanamine.

Molecular Properties

Compound NameN-[4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butyl]cyclopropanamine
PubChem CID65305430
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC NameN-[4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butyl]cyclopropanamine
SMILESClc1cc2c(cc1CCCCNC1CC1)OCCCO2
InChIInChI=1S/C16H22ClNO2/c17-14-11-16-15(19-8-3-9-20-16)10-12(14)4-1-2-7-18-13-5-6-13/h10-11,13,18H,1-9H2
InChIKeyVCLBOXGQTNTOKI-UHFFFAOYSA-N
XLogP3.58
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.58
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

6-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylhexan-1-amine
CID 65308369
5-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylpentan-1-amine
CID 65305381
3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117356338
N-[5-(2-chloro-4-fluoro-5-methylphenyl)pentyl]cyclopropanamine
CID 81050602
N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclopropanamine
CID 82475603
4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylbutan-1-amine
CID 65305528
N-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutyl]cyclopropanamine
CID 79830126
N-[4-[2-methyl-5-(methylaminomethyl)furan-3-yl]butyl]cyclopropanamine
CID 66339544
N-[6-(2,3-dihydro-1-benzofuran-5-yl)hexyl]cyclopropanamine
CID 65308356
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride
CID 117478457
5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propan-2-ylpentan-1-amine
CID 65305532
4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-tert-butylbutan-1-amine
CID 65305582

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butyl]cyclopropanamine?
The IUPAC name of N-[4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butyl]cyclopropanamine (CID 65305430) is N-[4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butyl]cyclopropanamine.
What is the SMILES notation for N-[4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butyl]cyclopropanamine?
The canonical SMILES for N-[4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butyl]cyclopropanamine is Clc1cc2c(cc1CCCCNC1CC1)OCCCO2.
What is the InChIKey of N-[4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butyl]cyclopropanamine?
The InChIKey is VCLBOXGQTNTOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c17-14-11-16-15(19-8-3-9-20-16)10-12(14)4-1-2-7-18-13-5-6-13/h10-11,13,18H,1-9H2.
What are the key properties of N-[4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butyl]cyclopropanamine?
N-[4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butyl]cyclopropanamine has a molecular weight of 295.81 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butyl]cyclopropanamine is sourced from PubChem (CID 65305430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).