N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-ethylcyclohexan-1-amine

C16H22ClNO2 — CID 63454425

IUPACN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-ethylcyclohexan-1-amine
SMILESCCC1CCC(NCc2cc(Cl)c3c(c2)OCO3)CC1
InChIInChI=1S/C16H22ClNO2/c1-2-11-3-5-13(6-4-11)18-9-12-7-14(17)16-15(8-12)19-10-20-16/h7-8,11,13,18H,2-6,9-10H2,1H3
InChIKeyHXIRSPVUENZGQF-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.13
Rot. Bonds4

About N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-ethylcyclohexan-1-amine

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-ethylcyclohexan-1-amine (PubChem CID 63454425) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-ethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-ethylcyclohexan-1-amine
PubChem CID63454425
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-ethylcyclohexan-1-amine
SMILESCCC1CCC(NCc2cc(Cl)c3c(c2)OCO3)CC1
InChIInChI=1S/C16H22ClNO2/c1-2-11-3-5-13(6-4-11)18-9-12-7-14(17)16-15(8-12)19-10-20-16/h7-8,11,13,18H,2-6,9-10H2,1H3
InChIKeyHXIRSPVUENZGQF-UHFFFAOYSA-N
XLogP4.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-ethylcyclohexan-1-amine?
The IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-ethylcyclohexan-1-amine (CID 63454425) is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-ethylcyclohexan-1-amine.
What is the SMILES notation for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-ethylcyclohexan-1-amine?
The canonical SMILES for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-ethylcyclohexan-1-amine is CCC1CCC(NCc2cc(Cl)c3c(c2)OCO3)CC1.
What is the InChIKey of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-ethylcyclohexan-1-amine?
The InChIKey is HXIRSPVUENZGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-2-11-3-5-13(6-4-11)18-9-12-7-14(17)16-15(8-12)19-10-20-16/h7-8,11,13,18H,2-6,9-10H2,1H3.
What are the key properties of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-ethylcyclohexan-1-amine?
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-ethylcyclohexan-1-amine has a molecular weight of 295.81 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-ethylcyclohexan-1-amine is sourced from PubChem (CID 63454425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).