[4-[[(1R,2R)-2-aminocyclohexyl]oxymethyl]phenyl]-(4-chlorophenyl)methanone;hydrochloride

C20H23Cl2NO2 — CID 70122902

IUPAC[4-[[(1R,2R)-2-aminocyclohexyl]oxymethyl]phenyl]-(4-chlorophenyl)methanone;hydrochloride
SMILESCl.N[C@@H]1CCCC[C@H]1OCc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO2.ClH/c21-17-11-9-16(10-12-17)20(23)15-7-5-14(6-8-15)13-24-19-4-2-1-3-18(19)22;/h5-12,18-19H,1-4,13,22H2;1H/t18-,19-;/m1./s1
InChIKeyIAZZKDFXZLAPOQ-STYNFMPRSA-N
MW380.32 g/mol
LogP4.78
Rot. Bonds5

About [4-[[(1R,2R)-2-aminocyclohexyl]oxymethyl]phenyl]-(4-chlorophenyl)methanone;hydrochloride

[4-[[(1R,2R)-2-aminocyclohexyl]oxymethyl]phenyl]-(4-chlorophenyl)methanone;hydrochloride (PubChem CID 70122902) has the molecular formula C20H23Cl2NO2 and a molecular weight of 380.32 g/mol. Its IUPAC name is [4-[[(1R,2R)-2-aminocyclohexyl]oxymethyl]phenyl]-(4-chlorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-[[(1R,2R)-2-aminocyclohexyl]oxymethyl]phenyl]-(4-chlorophenyl)methanone;hydrochloride
PubChem CID70122902
Molecular FormulaC20H23Cl2NO2
Molecular Weight380.32 g/mol
Exact Mass379.11
IUPAC Name[4-[[(1R,2R)-2-aminocyclohexyl]oxymethyl]phenyl]-(4-chlorophenyl)methanone;hydrochloride
SMILESCl.N[C@@H]1CCCC[C@H]1OCc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO2.ClH/c21-17-11-9-16(10-12-17)20(23)15-7-5-14(6-8-15)13-24-19-4-2-1-3-18(19)22;/h5-12,18-19H,1-4,13,22H2;1H/t18-,19-;/m1./s1
InChIKeyIAZZKDFXZLAPOQ-STYNFMPRSA-N
XLogP4.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(2-aminocyclopentyl)oxymethyl]phenyl]methanol
CID 106938944
(1S)-2-[(4-bromophenyl)methoxy]cyclopentan-1-amine
CID 126675394
trans-(1R,2R)-2-phenylmethoxycyclopentan-1-amine;hydrobromide
CID 18681682
2-[[4-(2-phenylethenyl)phenyl]methoxy]cyclohexan-1-amine
CID 54376655
benzyl 2-(4-chlorobenzoyl)benzoate
CID 2375754
2-[(3-bromo-2,6-difluorophenyl)methoxy]cycloheptan-1-amine
CID 106264576
2-[(4-chlorophenyl)methyl]cyclohexan-1-amine
CID 61382478
cis-(1S,2R)-2-phenylmethoxycyclobutan-1-amine
CID 10512782
4-[(4-chlorophenoxy)methyl]-N-cyclopentylbenzamide
CID 9214566
3-[(4-chlorophenyl)methoxy]cyclohexan-1-amine
CID 79466104
cis-(1S,2R)-1-N-[(1S,2S)-2-phenylmethoxycyclohexyl]cyclopentane-1,2-diamine
CID 124857330
(4-chlorophenyl)-[4-(sulfanylmethyl)phenyl]methanone
CID 19689380

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,2R)-2-aminocyclohexyl]oxymethyl]phenyl]-(4-chlorophenyl)methanone;hydrochloride?
The IUPAC name of [4-[[(1R,2R)-2-aminocyclohexyl]oxymethyl]phenyl]-(4-chlorophenyl)methanone;hydrochloride (CID 70122902) is [4-[[(1R,2R)-2-aminocyclohexyl]oxymethyl]phenyl]-(4-chlorophenyl)methanone;hydrochloride.
What is the SMILES notation for [4-[[(1R,2R)-2-aminocyclohexyl]oxymethyl]phenyl]-(4-chlorophenyl)methanone;hydrochloride?
The canonical SMILES for [4-[[(1R,2R)-2-aminocyclohexyl]oxymethyl]phenyl]-(4-chlorophenyl)methanone;hydrochloride is Cl.N[C@@H]1CCCC[C@H]1OCc1ccc(C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[[(1R,2R)-2-aminocyclohexyl]oxymethyl]phenyl]-(4-chlorophenyl)methanone;hydrochloride?
The InChIKey is IAZZKDFXZLAPOQ-STYNFMPRSA-N. The full InChI is InChI=1S/C20H22ClNO2.ClH/c21-17-11-9-16(10-12-17)20(23)15-7-5-14(6-8-15)13-24-19-4-2-1-3-18(19)22;/h5-12,18-19H,1-4,13,22H2;1H/t18-,19-;/m1./s1.
What are the key properties of [4-[[(1R,2R)-2-aminocyclohexyl]oxymethyl]phenyl]-(4-chlorophenyl)methanone;hydrochloride?
[4-[[(1R,2R)-2-aminocyclohexyl]oxymethyl]phenyl]-(4-chlorophenyl)methanone;hydrochloride has a molecular weight of 380.32 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R,2R)-2-aminocyclohexyl]oxymethyl]phenyl]-(4-chlorophenyl)methanone;hydrochloride is sourced from PubChem (CID 70122902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).