(1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine

C16H23NO2 — CID 11882183

IUPAC(1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H23NO2/c1-11-4-3-5-14(12(11)2)17-9-13-6-7-15-16(8-13)19-10-18-15/h6-8,11-12,14,17H,3-5,9-10H2,1-2H3/t11-,12-,14+/m1/s1
InChIKeyHLJWXVNLMPURGL-BZPMIXESSA-N
MW261.37 g/mol
LogP3.33
Rot. Bonds3

About (1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine

(1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine (PubChem CID 11882183) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine
PubChem CID11882183
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H23NO2/c1-11-4-3-5-14(12(11)2)17-9-13-6-7-15-16(8-13)19-10-18-15/h6-8,11-12,14,17H,3-5,9-10H2,1-2H3/t11-,12-,14+/m1/s1
InChIKeyHLJWXVNLMPURGL-BZPMIXESSA-N
XLogP3.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine
CID 2852722
N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylcyclohexan-1-amine
CID 43078372
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide
CID 7316037
4-[[(2,3-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol
CID 43179140
N-[(3,4-dichlorophenyl)methyl]-2,3-dimethylcyclohexan-1-amine
CID 43081867
N-(1,3-benzodioxol-5-ylmethyl)-2,4,4-trimethylcyclohexan-1-amine
CID 81320852
(1S,2S,3R)-2,3-dimethyl-N-[(4-methylphenyl)methyl]cyclohexan-1-amine
CID 11923056
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11925427
(1R,2R,3R)-N-[(4-fluorophenyl)methyl]-2,3-dimethylcyclohexan-1-amine
CID 11920641
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxycyclopentan-1-amine
CID 62087852
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol
CID 62358859
4-[[(2,3-dimethylcyclohexyl)amino]methyl]-N,N-diethylaniline
CID 43079092

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine?
The IUPAC name of (1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine (CID 11882183) is (1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine.
What is the SMILES notation for (1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine?
The canonical SMILES for (1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine is C[C@@H]1[C@H](C)CCC[C@@H]1NCc1ccc2c(c1)OCO2.
What is the InChIKey of (1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine?
The InChIKey is HLJWXVNLMPURGL-BZPMIXESSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-4-3-5-14(12(11)2)17-9-13-6-7-15-16(8-13)19-10-18-15/h6-8,11-12,14,17H,3-5,9-10H2,1-2H3/t11-,12-,14+/m1/s1.
What are the key properties of (1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine?
(1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine has a molecular weight of 261.37 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine is sourced from PubChem (CID 11882183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).