cis-(3R,5S)-3,5-dimethoxycyclohexan-1-amine;3,5-dimethoxyaniline

C16H28N2O4 — CID 157477560

IUPACcis-(3R,5S)-3,5-dimethoxycyclohexan-1-amine;3,5-dimethoxyaniline
SMILESCO[C@@H]1CC(N)C[C@H](OC)C1.COc1cc(N)cc(OC)c1
InChIInChI=1S/C8H17NO2.C8H11NO2/c2*1-10-7-3-6(9)4-8(5-7)11-2/h6-8H,3-5,9H2,1-2H3;3-5H,9H2,1-2H3/t6?,7-,8+;
InChIKeyBVTUMZKZIXQGGH-OPZYXJLOSA-N
MW312.41 g/mol
LogP1.81
Rot. Bonds4

About cis-(3R,5S)-3,5-dimethoxycyclohexan-1-amine;3,5-dimethoxyaniline

cis-(3R,5S)-3,5-dimethoxycyclohexan-1-amine;3,5-dimethoxyaniline (PubChem CID 157477560) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is cis-(3R,5S)-3,5-dimethoxycyclohexan-1-amine;3,5-dimethoxyaniline.

Molecular Properties

Compound Namecis-(3R,5S)-3,5-dimethoxycyclohexan-1-amine;3,5-dimethoxyaniline
PubChem CID157477560
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Namecis-(3R,5S)-3,5-dimethoxycyclohexan-1-amine;3,5-dimethoxyaniline
SMILESCO[C@@H]1CC(N)C[C@H](OC)C1.COc1cc(N)cc(OC)c1
InChIInChI=1S/C8H17NO2.C8H11NO2/c2*1-10-7-3-6(9)4-8(5-7)11-2/h6-8H,3-5,9H2,1-2H3;3-5H,9H2,1-2H3/t6?,7-,8+;
InChIKeyBVTUMZKZIXQGGH-OPZYXJLOSA-N
XLogP1.81
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxyphenoxy)cyclobutan-1-amine
CID 66356689
3-(cyclopropylmethoxy)-5-methoxyaniline
CID 80748394
methyl 3-(3-amino-5-methoxyphenoxy)cyclobutane-1-carboxylate
CID 142476899
3-N-(cyclopropylmethyl)-5-methoxybenzene-1,3-diamine
CID 80726384
1,3,5-trimethoxycyclohexane
CID 547415
3-N-(4-ethylcyclohexyl)-5-methoxybenzene-1,3-diamine
CID 80745621
3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine
CID 80722168
3-(3-methoxy-4-methylphenoxy)cyclobutan-1-amine
CID 162346422
3-[(2,4,6-trimethoxyphenyl)methyl]cyclobutan-1-amine
CID 116926490
3-(3,5-dimethoxyphenoxy)-N-methylcyclobutan-1-amine
CID 66359286
3-amino-5-methoxyphenol;hydrochloride
CID 75480347
3-(cyclopentyloxymethyl)-5-methoxyaniline
CID 81150187

Frequently Asked Questions

What is the IUPAC name of cis-(3R,5S)-3,5-dimethoxycyclohexan-1-amine;3,5-dimethoxyaniline?
The IUPAC name of cis-(3R,5S)-3,5-dimethoxycyclohexan-1-amine;3,5-dimethoxyaniline (CID 157477560) is cis-(3R,5S)-3,5-dimethoxycyclohexan-1-amine;3,5-dimethoxyaniline.
What is the SMILES notation for cis-(3R,5S)-3,5-dimethoxycyclohexan-1-amine;3,5-dimethoxyaniline?
The canonical SMILES for cis-(3R,5S)-3,5-dimethoxycyclohexan-1-amine;3,5-dimethoxyaniline is CO[C@@H]1CC(N)C[C@H](OC)C1.COc1cc(N)cc(OC)c1.
What is the InChIKey of cis-(3R,5S)-3,5-dimethoxycyclohexan-1-amine;3,5-dimethoxyaniline?
The InChIKey is BVTUMZKZIXQGGH-OPZYXJLOSA-N. The full InChI is InChI=1S/C8H17NO2.C8H11NO2/c2*1-10-7-3-6(9)4-8(5-7)11-2/h6-8H,3-5,9H2,1-2H3;3-5H,9H2,1-2H3/t6?,7-,8+;.
What are the key properties of cis-(3R,5S)-3,5-dimethoxycyclohexan-1-amine;3,5-dimethoxyaniline?
cis-(3R,5S)-3,5-dimethoxycyclohexan-1-amine;3,5-dimethoxyaniline has a molecular weight of 312.41 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,5S)-3,5-dimethoxycyclohexan-1-amine;3,5-dimethoxyaniline is sourced from PubChem (CID 157477560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).