cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxycyclohexan-1-amine

C16H23NO3 — CID 7108642

IUPACcis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxycyclohexan-1-amine
SMILESCO[C@H]1CCCC[C@H]1NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H23NO3/c1-18-14-5-3-2-4-13(14)17-9-8-12-6-7-15-16(10-12)20-11-19-15/h6-7,10,13-14,17H,2-5,8-9,11H2,1H3/t13-,14+/m1/s1
InChIKeyJPZYFSXOLMVJBX-KGLIPLIRSA-N
MW277.36 g/mol
LogP2.51
Rot. Bonds5

About cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxycyclohexan-1-amine

cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxycyclohexan-1-amine (PubChem CID 7108642) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxycyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxycyclohexan-1-amine
PubChem CID7108642
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namecis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxycyclohexan-1-amine
SMILESCO[C@H]1CCCC[C@H]1NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H23NO3/c1-18-14-5-3-2-4-13(14)17-9-8-12-6-7-15-16(10-12)20-11-19-15/h6-7,10,13-14,17H,2-5,8-9,11H2,1H3/t13-,14+/m1/s1
InChIKeyJPZYFSXOLMVJBX-KGLIPLIRSA-N
XLogP2.51
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methoxycyclopentan-1-amine
CID 65446730
trans-(1R,2R)-N-[2-(4-fluorophenyl)ethyl]-2-methoxycyclohexan-1-amine
CID 791642
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxycyclopentan-1-amine
CID 62087852
N-[2-(3-fluorophenyl)ethyl]-2-methoxycyclohexan-1-amine
CID 3116423
1,3-benzodioxol-5-ylmethyl-[(1S,2S)-2-methoxycyclohexyl]azanium
CID 7448667
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentan-1-ol
CID 60713488
trans-(1S,2S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentan-1-ol
CID 102732981
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclohexane-1-carbonitrile
CID 62743130
2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
CID 67231826
N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine
CID 2852722
N-[2-(2,4-dichlorophenyl)ethyl]-2-methoxycyclohexan-1-amine
CID 2849596
trans-(1S,2S)-2-methoxy-N-[2-(2-methoxyphenyl)ethyl]cyclohexan-1-amine
CID 768564

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxycyclohexan-1-amine?
The IUPAC name of cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxycyclohexan-1-amine (CID 7108642) is cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxycyclohexan-1-amine.
What is the SMILES notation for cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxycyclohexan-1-amine?
The canonical SMILES for cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxycyclohexan-1-amine is CO[C@H]1CCCC[C@H]1NCCc1ccc2c(c1)OCO2.
What is the InChIKey of cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxycyclohexan-1-amine?
The InChIKey is JPZYFSXOLMVJBX-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H23NO3/c1-18-14-5-3-2-4-13(14)17-9-8-12-6-7-15-16(10-12)20-11-19-15/h6-7,10,13-14,17H,2-5,8-9,11H2,1H3/t13-,14+/m1/s1.
What are the key properties of cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxycyclohexan-1-amine?
cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxycyclohexan-1-amine has a molecular weight of 277.36 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxycyclohexan-1-amine is sourced from PubChem (CID 7108642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).