2-chloro-4-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)phenol;dihydrochloride

C17H27Cl3N2O — CID 154885693

IUPAC2-chloro-4-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)phenol;dihydrochloride
SMILESCl.Cl.Oc1ccc(CN2CCCC3(CCNCC3)CC2)cc1Cl
InChIInChI=1S/C17H25ClN2O.2ClH/c18-15-12-14(2-3-16(15)21)13-20-10-1-4-17(7-11-20)5-8-19-9-6-17;;/h2-3,12,19,21H,1,4-11,13H2;2*1H
InChIKeyIKLWGUUDHPFZOJ-UHFFFAOYSA-N
MW381.78 g/mol
LogP4.24
Rot. Bonds2

About 2-chloro-4-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)phenol;dihydrochloride

2-chloro-4-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)phenol;dihydrochloride (PubChem CID 154885693) has the molecular formula C17H27Cl3N2O and a molecular weight of 381.78 g/mol. Its IUPAC name is 2-chloro-4-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)phenol;dihydrochloride.

Molecular Properties

Compound Name2-chloro-4-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)phenol;dihydrochloride
PubChem CID154885693
Molecular FormulaC17H27Cl3N2O
Molecular Weight381.78 g/mol
Exact Mass380.12
IUPAC Name2-chloro-4-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)phenol;dihydrochloride
SMILESCl.Cl.Oc1ccc(CN2CCCC3(CCNCC3)CC2)cc1Cl
InChIInChI=1S/C17H25ClN2O.2ClH/c18-15-12-14(2-3-16(15)21)13-20-10-1-4-17(7-11-20)5-8-19-9-6-17;;/h2-3,12,19,21H,1,4-11,13H2;2*1H
InChIKeyIKLWGUUDHPFZOJ-UHFFFAOYSA-N
XLogP4.24
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(pyrrolidin-1-ylmethyl)phenol
CID 78960004
2-chloro-4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]phenol
CID 82980138
2-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]phenol
CID 113282904
2-chloro-5-(piperidin-1-ylmethyl)phenol
CID 117221593
2-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
CID 82980522
2-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane
CID 120907405
2-[(3-chloro-4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908725
1-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 19618115
8-(2,3-dihydro-1H-isoindol-5-ylmethyl)-8-azaspiro[4.5]decane
CID 103998282
2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol
CID 82979240
2-[(4-propan-2-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane;dihydrochloride
CID 154891864
2-[(3,4-dibromophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120906816

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)phenol;dihydrochloride?
The IUPAC name of 2-chloro-4-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)phenol;dihydrochloride (CID 154885693) is 2-chloro-4-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)phenol;dihydrochloride.
What is the SMILES notation for 2-chloro-4-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)phenol;dihydrochloride?
The canonical SMILES for 2-chloro-4-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)phenol;dihydrochloride is Cl.Cl.Oc1ccc(CN2CCCC3(CCNCC3)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)phenol;dihydrochloride?
The InChIKey is IKLWGUUDHPFZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O.2ClH/c18-15-12-14(2-3-16(15)21)13-20-10-1-4-17(7-11-20)5-8-19-9-6-17;;/h2-3,12,19,21H,1,4-11,13H2;2*1H.
What are the key properties of 2-chloro-4-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)phenol;dihydrochloride?
2-chloro-4-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)phenol;dihydrochloride has a molecular weight of 381.78 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)phenol;dihydrochloride is sourced from PubChem (CID 154885693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).