3-(1,5,9-triazacyclododec-3-yl)propan-1-ol

C12H27N3O — CID 91025701

IUPAC3-(1,5,9-triazacyclododec-3-yl)propan-1-ol
SMILESOCCCC1CNCCCNCCCNC1
InChIInChI=1S/C12H27N3O/c16-9-1-4-12-10-14-7-2-5-13-6-3-8-15-11-12/h12-16H,1-11H2
InChIKeyJCSONDHNXWWXIE-UHFFFAOYSA-N
MW229.37 g/mol
LogP-0.06
Rot. Bonds3

About 3-(1,5,9-triazacyclododec-3-yl)propan-1-ol

3-(1,5,9-triazacyclododec-3-yl)propan-1-ol (PubChem CID 91025701) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 3-(1,5,9-triazacyclododec-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-(1,5,9-triazacyclododec-3-yl)propan-1-ol
PubChem CID91025701
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name3-(1,5,9-triazacyclododec-3-yl)propan-1-ol
SMILESOCCCC1CNCCCNCCCNC1
InChIInChI=1S/C12H27N3O/c16-9-1-4-12-10-14-7-2-5-13-6-3-8-15-11-12/h12-16H,1-11H2
InChIKeyJCSONDHNXWWXIE-UHFFFAOYSA-N
XLogP-0.06
TPSA56.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5-Hydroxypentylamino)pentan-1-ol
CID 12664433
5-(2-Fluoroethylamino)-2-methylpentan-1-ol
CID 106160028
5-(3-Fluoropropylamino)-2-methylpentan-1-ol
CID 106160045
2-Methyl-5-(2,2,2-trifluoroethylamino)pentan-1-ol
CID 106160064
2-Methyl-5-(4,4,4-trifluorobutylamino)pentan-1-ol
CID 106160142
2-Methyl-5-(3,3,3-trifluoropropylamino)pentan-1-ol
CID 106160144
5-(2,2-Difluoroethylamino)-2-methylpentan-1-ol
CID 106160199
5-(Pentylamino)pentan-1-ol
CID 244289
5-[(3-Methylbutyl)amino]pentan-1-ol
CID 245055
5-(Butylamino)pentan-1-ol
CID 245428
[1-(3-Aminopropyl)piperidin-3-yl]methanol
CID 4712040
3-Methyl-5-(methylamino)pentan-1-ol
CID 12040651

Frequently Asked Questions

What is the IUPAC name of 3-(1,5,9-triazacyclododec-3-yl)propan-1-ol?
The IUPAC name of 3-(1,5,9-triazacyclododec-3-yl)propan-1-ol (CID 91025701) is 3-(1,5,9-triazacyclododec-3-yl)propan-1-ol.
What is the SMILES notation for 3-(1,5,9-triazacyclododec-3-yl)propan-1-ol?
The canonical SMILES for 3-(1,5,9-triazacyclododec-3-yl)propan-1-ol is OCCCC1CNCCCNCCCNC1.
What is the InChIKey of 3-(1,5,9-triazacyclododec-3-yl)propan-1-ol?
The InChIKey is JCSONDHNXWWXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c16-9-1-4-12-10-14-7-2-5-13-6-3-8-15-11-12/h12-16H,1-11H2.
What are the key properties of 3-(1,5,9-triazacyclododec-3-yl)propan-1-ol?
3-(1,5,9-triazacyclododec-3-yl)propan-1-ol has a molecular weight of 229.37 g/mol, XLogP of -0.06, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5,9-triazacyclododec-3-yl)propan-1-ol is sourced from PubChem (CID 91025701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).