N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(methylsulfonylmethyl)cyclohexan-1-amine

C18H29NO4S — CID 136544926

IUPACN-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(methylsulfonylmethyl)cyclohexan-1-amine
SMILESCCOc1cc(CNC2CCC(CS(C)(=O)=O)CC2)ccc1OC
InChIInChI=1S/C18H29NO4S/c1-4-23-18-11-15(7-10-17(18)22-2)12-19-16-8-5-14(6-9-16)13-24(3,20)21/h7,10-11,14,16,19H,4-6,8-9,12-13H2,1-3H3
InChIKeyQRKSDUWYVCLVOA-UHFFFAOYSA-N
MW355.50 g/mol
LogP2.79
Rot. Bonds8

About N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(methylsulfonylmethyl)cyclohexan-1-amine

N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(methylsulfonylmethyl)cyclohexan-1-amine (PubChem CID 136544926) has the molecular formula C18H29NO4S and a molecular weight of 355.50 g/mol. Its IUPAC name is N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(methylsulfonylmethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(methylsulfonylmethyl)cyclohexan-1-amine
PubChem CID136544926
Molecular FormulaC18H29NO4S
Molecular Weight355.50 g/mol
Exact Mass355.18
IUPAC NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(methylsulfonylmethyl)cyclohexan-1-amine
SMILESCCOc1cc(CNC2CCC(CS(C)(=O)=O)CC2)ccc1OC
InChIInChI=1S/C18H29NO4S/c1-4-23-18-11-15(7-10-17(18)22-2)12-19-16-8-5-14(6-9-16)13-24(3,20)21/h7,10-11,14,16,19H,4-6,8-9,12-13H2,1-3H3
InChIKeyQRKSDUWYVCLVOA-UHFFFAOYSA-N
XLogP2.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]cyclopropanamine
CID 43560119
4-N-[(4-ethoxy-3-methoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62314200
4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509717
N-[[4-(cyclopropylmethoxymethoxy)-3-ethoxyphenyl]methyl]cyclopropanamine
CID 106929132
N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine
CID 115676100
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylcyclohexan-1-amine
CID 64741035
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylpiperidin-4-amine
CID 43215907
2-[5-[(cyclopropylamino)methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 43278862
N-[[4-(cyclopentylmethoxy)-3-methoxyphenyl]methyl]cyclopropanamine
CID 61344979
N-[[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methyl]cyclopropanamine
CID 114524710
N-[(3-ethoxy-4-hexoxyphenyl)methyl]cyclopropanamine
CID 43278209
N-[[4-[(E)-but-2-enoxy]-3-ethoxyphenyl]methyl]cyclopropanamine
CID 60881654

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(methylsulfonylmethyl)cyclohexan-1-amine?
The IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(methylsulfonylmethyl)cyclohexan-1-amine (CID 136544926) is N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(methylsulfonylmethyl)cyclohexan-1-amine.
What is the SMILES notation for N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(methylsulfonylmethyl)cyclohexan-1-amine?
The canonical SMILES for N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(methylsulfonylmethyl)cyclohexan-1-amine is CCOc1cc(CNC2CCC(CS(C)(=O)=O)CC2)ccc1OC.
What is the InChIKey of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(methylsulfonylmethyl)cyclohexan-1-amine?
The InChIKey is QRKSDUWYVCLVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4S/c1-4-23-18-11-15(7-10-17(18)22-2)12-19-16-8-5-14(6-9-16)13-24(3,20)21/h7,10-11,14,16,19H,4-6,8-9,12-13H2,1-3H3.
What are the key properties of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(methylsulfonylmethyl)cyclohexan-1-amine?
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(methylsulfonylmethyl)cyclohexan-1-amine has a molecular weight of 355.50 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(methylsulfonylmethyl)cyclohexan-1-amine is sourced from PubChem (CID 136544926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).