(1R,2R,5S)-2-chloro-5-phenylmethoxycyclohexan-1-amine

C13H18ClNO — CID 10354246

IUPAC(1R,2R,5S)-2-chloro-5-phenylmethoxycyclohexan-1-amine
SMILESN[C@@H]1C[C@@H](OCc2ccccc2)CC[C@H]1Cl
InChIInChI=1S/C13H18ClNO/c14-12-7-6-11(8-13(12)15)16-9-10-4-2-1-3-5-10/h1-5,11-13H,6-9,15H2/t11-,12+,13+/m0/s1
InChIKeyFWQZPBDDLZOLOV-YNEHKIRRSA-N
MW239.75 g/mol
LogP2.69
Rot. Bonds3

About (1R,2R,5S)-2-chloro-5-phenylmethoxycyclohexan-1-amine

(1R,2R,5S)-2-chloro-5-phenylmethoxycyclohexan-1-amine (PubChem CID 10354246) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is (1R,2R,5S)-2-chloro-5-phenylmethoxycyclohexan-1-amine.

Molecular Properties

Compound Name(1R,2R,5S)-2-chloro-5-phenylmethoxycyclohexan-1-amine
PubChem CID10354246
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name(1R,2R,5S)-2-chloro-5-phenylmethoxycyclohexan-1-amine
SMILESN[C@@H]1C[C@@H](OCc2ccccc2)CC[C@H]1Cl
InChIInChI=1S/C13H18ClNO/c14-12-7-6-11(8-13(12)15)16-9-10-4-2-1-3-5-10/h1-5,11-13H,6-9,15H2/t11-,12+,13+/m0/s1
InChIKeyFWQZPBDDLZOLOV-YNEHKIRRSA-N
XLogP2.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenylmethoxycyclopentan-1-amine
CID 79421215
(1R,2R,5S)-5-phenylmethoxy-2-phenylsulfanylcyclohexan-1-amine
CID 10448310
(3-chlorocyclobutyl)oxymethylbenzene
CID 66344030
3-[(4-chlorophenyl)methoxy]cyclopentan-1-amine
CID 79458134
(1S,3S,5R,6R)-3-phenylmethoxybicyclo[3.2.0]heptan-6-amine
CID 154874589
6,15,24,33-tetrakis(phenylmethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173466945
cis-(1S,2R)-2-phenylmethoxycyclobutan-1-amine
CID 10512782
(3-phenylmethoxycyclopentanecarbonyl) 3-phenylmethoxycyclopentane-1-carboxylate
CID 141325822
azane;cyclopentyloxymethylbenzene
CID 69411306
(4-phenylcyclohexyl)oxymethylbenzene
CID 11043723
trans-(1R,3R)-3-phenylmethoxycyclohexan-1-ol
CID 14172790
(1R,2R,5R)-2-methoxy-5-phenylmethoxycyclohexan-1-ol
CID 14666183

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-2-chloro-5-phenylmethoxycyclohexan-1-amine?
The IUPAC name of (1R,2R,5S)-2-chloro-5-phenylmethoxycyclohexan-1-amine (CID 10354246) is (1R,2R,5S)-2-chloro-5-phenylmethoxycyclohexan-1-amine.
What is the SMILES notation for (1R,2R,5S)-2-chloro-5-phenylmethoxycyclohexan-1-amine?
The canonical SMILES for (1R,2R,5S)-2-chloro-5-phenylmethoxycyclohexan-1-amine is N[C@@H]1C[C@@H](OCc2ccccc2)CC[C@H]1Cl.
What is the InChIKey of (1R,2R,5S)-2-chloro-5-phenylmethoxycyclohexan-1-amine?
The InChIKey is FWQZPBDDLZOLOV-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H18ClNO/c14-12-7-6-11(8-13(12)15)16-9-10-4-2-1-3-5-10/h1-5,11-13H,6-9,15H2/t11-,12+,13+/m0/s1.
What are the key properties of (1R,2R,5S)-2-chloro-5-phenylmethoxycyclohexan-1-amine?
(1R,2R,5S)-2-chloro-5-phenylmethoxycyclohexan-1-amine has a molecular weight of 239.75 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-2-chloro-5-phenylmethoxycyclohexan-1-amine is sourced from PubChem (CID 10354246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).