(9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol

C19H33N3O — CID 142177909

IUPAC(9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol
SMILESCN1CCCN(Cc2ccccc2)CCCN(C)CC(CO)C1
InChIInChI=1S/C19H33N3O/c1-20-10-6-12-22(16-18-8-4-3-5-9-18)13-7-11-21(2)15-19(14-20)17-23/h3-5,8-9,19,23H,6-7,10-17H2,1-2H3
InChIKeySZADPKUCUPFLSF-UHFFFAOYSA-N
MW319.49 g/mol
LogP1.75
Rot. Bonds3

About (9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol

(9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol (PubChem CID 142177909) has the molecular formula C19H33N3O and a molecular weight of 319.49 g/mol. Its IUPAC name is (9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol.

Molecular Properties

Compound Name(9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol
PubChem CID142177909
Molecular FormulaC19H33N3O
Molecular Weight319.49 g/mol
Exact Mass319.26
IUPAC Name(9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol
SMILESCN1CCCN(Cc2ccccc2)CCCN(C)CC(CO)C1
InChIInChI=1S/C19H33N3O/c1-20-10-6-12-22(16-18-8-4-3-5-9-18)13-7-11-21(2)15-19(14-20)17-23/h3-5,8-9,19,23H,6-7,10-17H2,1-2H3
InChIKeySZADPKUCUPFLSF-UHFFFAOYSA-N
XLogP1.75
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol;N,4-dimethylaniline;ethene;4-methylaniline
CID 142177908
4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 12011735
(1-benzylpyrrolidin-3-yl)methanol;hydrochloride
CID 75485238
1-benzylpyrrolidine;propane
CID 143692089
1-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]methanamine
CID 51598828
1-benzylazepane
CID 10954328
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562
(1-benzyl-4-methylpyrrolidin-3-yl)methanol
CID 18713552
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
(1-benzyl-3-methylpiperidin-4-yl)methanol
CID 130927897
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
5-[(2S)-4-benzyl-2-methyl-1,4-diazepan-1-yl]pentan-1-ol
CID 95635546

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol?
The IUPAC name of (9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol (CID 142177909) is (9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol.
What is the SMILES notation for (9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol?
The canonical SMILES for (9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol is CN1CCCN(Cc2ccccc2)CCCN(C)CC(CO)C1.
What is the InChIKey of (9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol?
The InChIKey is SZADPKUCUPFLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O/c1-20-10-6-12-22(16-18-8-4-3-5-9-18)13-7-11-21(2)15-19(14-20)17-23/h3-5,8-9,19,23H,6-7,10-17H2,1-2H3.
What are the key properties of (9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol?
(9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol has a molecular weight of 319.49 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol is sourced from PubChem (CID 142177909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).