(2S)-2-[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane

C15H25BrN4 — CID 174210894

IUPAC(2S)-2-[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
SMILESBrc1ccc(C[C@H]2CNCCNCCNCCN2)cc1
InChIInChI=1S/C15H25BrN4/c16-14-3-1-13(2-4-14)11-15-12-19-8-7-17-5-6-18-9-10-20-15/h1-4,15,17-20H,5-12H2/t15-/m0/s1
InChIKeySYEAEILTFKJOCG-HNNXBMFYSA-N
MW341.30 g/mol
LogP0.73
Rot. Bonds2

About (2S)-2-[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane

(2S)-2-[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane (PubChem CID 174210894) has the molecular formula C15H25BrN4 and a molecular weight of 341.30 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
PubChem CID174210894
Molecular FormulaC15H25BrN4
Molecular Weight341.30 g/mol
Exact Mass340.13
IUPAC Name(2S)-2-[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
SMILESBrc1ccc(C[C@H]2CNCCNCCNCCN2)cc1
InChIInChI=1S/C15H25BrN4/c16-14-3-1-13(2-4-14)11-15-12-19-8-7-17-5-6-18-9-10-20-15/h1-4,15,17-20H,5-12H2/t15-/m0/s1
InChIKeySYEAEILTFKJOCG-HNNXBMFYSA-N
XLogP0.73
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl]piperazine
CID 69489620
4-(1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl)aniline
CID 139968432
2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese
CID 59891255
2-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 140514504
N-hydroxy-4-[[(2S)-piperazin-2-yl]methyl]benzeneamine oxide
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4-[[(2R)-piperazin-2-yl]methyl]benzenesulfonamide
CID 68665120
2-[(4-propan-2-ylsulfanylphenyl)methyl]piperazine
CID 116825316
(2S)-2-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane
CID 15386758
2-[(5-bromo-2-fluorophenyl)methyl]piperazine
CID 116825334
5-bromo-3-(piperazin-2-ylmethyl)-1H-indole
CID 84644063
(2S)-2-benzyl-1,4-diazocane
CID 101486734
2-methyl-5-(piperazin-2-ylmethyl)phenol
CID 22342761

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane (CID 174210894) is (2S)-2-[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane is Brc1ccc(C[C@H]2CNCCNCCNCCN2)cc1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The InChIKey is SYEAEILTFKJOCG-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H25BrN4/c16-14-3-1-13(2-4-14)11-15-12-19-8-7-17-5-6-18-9-10-20-15/h1-4,15,17-20H,5-12H2/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
(2S)-2-[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane has a molecular weight of 341.30 g/mol, XLogP of 0.73, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 174210894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).