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

C16H35N3O — CID 54773490

IUPAC1-(1,4-diazepan-1-yl)-3-(dibutylamino)propan-2-ol
SMILESCCCCN(CCCC)CC(O)CN1CCCNCC1
InChIInChI=1S/C16H35N3O/c1-3-5-10-18(11-6-4-2)14-16(20)15-19-12-7-8-17-9-13-19/h16-17,20H,3-15H2,1-2H3
InChIKeyNEPUOKIEOSGBMX-UHFFFAOYSA-N
MW285.48 g/mol
LogP1.54
Rot. Bonds10

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

1-(1,4-diazepan-1-yl)-3-(dibutylamino)propan-2-ol (PubChem CID 54773490) has the molecular formula C16H35N3O and a molecular weight of 285.48 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-(dibutylamino)propan-2-ol.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-(dibutylamino)propan-2-ol
PubChem CID54773490
Molecular FormulaC16H35N3O
Molecular Weight285.48 g/mol
Exact Mass285.28
IUPAC Name1-(1,4-diazepan-1-yl)-3-(dibutylamino)propan-2-ol
SMILESCCCCN(CCCC)CC(O)CN1CCCNCC1
InChIInChI=1S/C16H35N3O/c1-3-5-10-18(11-6-4-2)14-16(20)15-19-12-7-8-17-9-13-19/h16-17,20H,3-15H2,1-2H3
InChIKeyNEPUOKIEOSGBMX-UHFFFAOYSA-N
XLogP1.54
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.48
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol
CID 95067068
(2R)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol
CID 95067069
1-(dipropylamino)-3-piperazin-1-ylpropan-2-ol
CID 54773428
1-[bis(2-methylpropyl)amino]-3-(1,4-diazepan-1-yl)propan-2-ol
CID 54773489
7-[3-(didodecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
CID 11039349
1-[2-(dimethylamino)ethyl-propylamino]-3-piperazin-1-ylpropan-2-ol
CID 65448308
1-[pentyl(propan-2-yl)amino]-3-piperazin-1-ylpropan-2-ol
CID 65449253
1-piperazin-1-ylheptan-2-ol
CID 70501156
1-[ethyl(2,2,2-trifluoroethyl)amino]-3-piperazin-1-ylpropan-2-ol
CID 65450385
1-butyl-1,4-diazepane;ethane
CID 168976024
2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 10887610
1-[2-methoxyethyl(2-methylpropyl)amino]-3-piperazin-1-ylpropan-2-ol
CID 65448121

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3-(dibutylamino)propan-2-ol?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-(dibutylamino)propan-2-ol (CID 54773490) is 1-(1,4-diazepan-1-yl)-3-(dibutylamino)propan-2-ol.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-(dibutylamino)propan-2-ol?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-(dibutylamino)propan-2-ol is CCCCN(CCCC)CC(O)CN1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-(dibutylamino)propan-2-ol?
The InChIKey is NEPUOKIEOSGBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N3O/c1-3-5-10-18(11-6-4-2)14-16(20)15-19-12-7-8-17-9-13-19/h16-17,20H,3-15H2,1-2H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-3-(dibutylamino)propan-2-ol?
1-(1,4-diazepan-1-yl)-3-(dibutylamino)propan-2-ol has a molecular weight of 285.48 g/mol, XLogP of 1.54, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-3-(dibutylamino)propan-2-ol is sourced from PubChem (CID 54773490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).