cis-(1S,2R)-1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine;dihydrochloride

C20H28Cl2N2O2 — CID 131665573

IUPACcis-(1S,2R)-1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine;dihydrochloride
SMILESCl.Cl.c1ccc(CON[C@H]2CCCC[C@H]2NOCc2ccccc2)cc1
InChIInChI=1S/C20H26N2O2.2ClH/c1-3-9-17(10-4-1)15-23-21-19-13-7-8-14-20(19)22-24-16-18-11-5-2-6-12-18;;/h1-6,9-12,19-22H,7-8,13-16H2;2*1H/t19-,20+;;
InChIKeyXELUNGCQBXDVKN-XXAREFNCSA-N
MW399.36 g/mol
LogP4.58
Rot. Bonds8

About cis-(1S,2R)-1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine;dihydrochloride

cis-(1S,2R)-1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine;dihydrochloride (PubChem CID 131665573) has the molecular formula C20H28Cl2N2O2 and a molecular weight of 399.36 g/mol. Its IUPAC name is cis-(1S,2R)-1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Namecis-(1S,2R)-1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine;dihydrochloride
PubChem CID131665573
Molecular FormulaC20H28Cl2N2O2
Molecular Weight399.36 g/mol
Exact Mass398.15
IUPAC Namecis-(1S,2R)-1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine;dihydrochloride
SMILESCl.Cl.c1ccc(CON[C@H]2CCCC[C@H]2NOCc2ccccc2)cc1
InChIInChI=1S/C20H26N2O2.2ClH/c1-3-9-17(10-4-1)15-23-21-19-13-7-8-14-20(19)22-24-16-18-11-5-2-6-12-18;;/h1-6,9-12,19-22H,7-8,13-16H2;2*1H/t19-,20+;;
InChIKeyXELUNGCQBXDVKN-XXAREFNCSA-N
XLogP4.58
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine
CID 3839523
2-methylidene-N-phenylmethoxycyclopentan-1-amine
CID 10726841
azane;cyclopentyloxymethylbenzene
CID 69411306
trans-(1R,2R)-N-ethyl-2-phenylmethoxycyclohexan-1-amine
CID 129030197
(2S)-2-phenylmethoxy-N-propan-2-ylcyclohexan-1-amine
CID 58651111
2-phenylmethoxy-N-propan-2-ylcyclohexan-1-amine
CID 21034227
3-methyl-N-phenylmethoxycyclohexan-1-amine
CID 64974323
5-methyl-N-phenylmethoxy-2-propan-2-ylcyclohexan-1-amine
CID 82708859
trans-(1R,2R)-N-methyl-2-phenylmethoxycyclopentan-1-amine
CID 58216107
(1S,2R,3R,4R,6S)-2,4-bis(phenylmethoxy)-6-(phenylmethoxyamino)cyclohexane-1,3-diol
CID 15755845
cis-(1S,2R)-1-N-[(1S,2S)-2-phenylmethoxycyclohexyl]cyclopentane-1,2-diamine
CID 124857330
1-methyl-N-phenylmethoxypiperidin-3-amine
CID 82710116

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine;dihydrochloride?
The IUPAC name of cis-(1S,2R)-1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine;dihydrochloride (CID 131665573) is cis-(1S,2R)-1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine;dihydrochloride.
What is the SMILES notation for cis-(1S,2R)-1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine;dihydrochloride?
The canonical SMILES for cis-(1S,2R)-1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine;dihydrochloride is Cl.Cl.c1ccc(CON[C@H]2CCCC[C@H]2NOCc2ccccc2)cc1.
What is the InChIKey of cis-(1S,2R)-1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine;dihydrochloride?
The InChIKey is XELUNGCQBXDVKN-XXAREFNCSA-N. The full InChI is InChI=1S/C20H26N2O2.2ClH/c1-3-9-17(10-4-1)15-23-21-19-13-7-8-14-20(19)22-24-16-18-11-5-2-6-12-18;;/h1-6,9-12,19-22H,7-8,13-16H2;2*1H/t19-,20+;;.
What are the key properties of cis-(1S,2R)-1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine;dihydrochloride?
cis-(1S,2R)-1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine;dihydrochloride has a molecular weight of 399.36 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 131665573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).