(2S)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol

C12H27N3O — CID 95067068

IUPAC(2S)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol
SMILESCCN(CC)C[C@H](O)CN1CCCNCC1
InChIInChI=1S/C12H27N3O/c1-3-14(4-2)10-12(16)11-15-8-5-6-13-7-9-15/h12-13,16H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyWIVZHVIAXXCJSW-LBPRGKRZSA-N
MW229.37 g/mol
LogP-0.02
Rot. Bonds6

About (2S)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol

(2S)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol (PubChem CID 95067068) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is (2S)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol
PubChem CID95067068
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name(2S)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol
SMILESCCN(CC)C[C@H](O)CN1CCCNCC1
InChIInChI=1S/C12H27N3O/c1-3-14(4-2)10-12(16)11-15-8-5-6-13-7-9-15/h12-13,16H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyWIVZHVIAXXCJSW-LBPRGKRZSA-N
XLogP-0.02
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol
CID 95067069
1-[bis(2-methylpropyl)amino]-3-(1,4-diazepan-1-yl)propan-2-ol
CID 54773489
1-(1,4-diazepan-1-yl)-3-(dibutylamino)propan-2-ol
CID 54773490
1-(dipropylamino)-3-piperazin-1-ylpropan-2-ol
CID 54773428
1-[ethyl(2,2,2-trifluoroethyl)amino]-3-piperazin-1-ylpropan-2-ol
CID 65450385
1-[2-(dimethylamino)ethyl-propylamino]-3-piperazin-1-ylpropan-2-ol
CID 65448308
(2S)-1-(1,4-diazepan-1-yl)-3-morpholin-4-ylpropan-2-ol
CID 95067014
(2R)-1-piperazin-1-ylbutan-2-ol;dihydrochloride
CID 178200129
1-[2-methoxyethyl(2-methylpropyl)amino]-3-piperazin-1-ylpropan-2-ol
CID 65448121
3-(1,4-diazepan-1-yl)-N,N-diethylpropan-1-amine
CID 56965528
1-[cyclobutylmethyl(methyl)amino]-3-piperazin-1-ylpropan-2-ol
CID 65448880
1-(1,4-diazepan-1-yl)-3-pyrazol-1-ylpropan-2-ol
CID 102538343

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol?
The IUPAC name of (2S)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol (CID 95067068) is (2S)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol?
The canonical SMILES for (2S)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol is CCN(CC)C[C@H](O)CN1CCCNCC1.
What is the InChIKey of (2S)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol?
The InChIKey is WIVZHVIAXXCJSW-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H27N3O/c1-3-14(4-2)10-12(16)11-15-8-5-6-13-7-9-15/h12-13,16H,3-11H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol?
(2S)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol has a molecular weight of 229.37 g/mol, XLogP of -0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol is sourced from PubChem (CID 95067068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).