1-(4-aminocyclohexa-2,4-dien-1-yl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol

C13H23N3O2 — CID 163787688

IUPAC1-(4-aminocyclohexa-2,4-dien-1-yl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol
SMILESNC1=CCC(N2CCN(CCO)CC(O)C2)C=C1
InChIInChI=1S/C13H23N3O2/c14-11-1-3-12(4-2-11)16-6-5-15(7-8-17)9-13(18)10-16/h1-3,12-13,17-18H,4-10,14H2
InChIKeyMTYXAEBOGPZRPD-UHFFFAOYSA-N
MW253.35 g/mol
LogP-0.87
Rot. Bonds3

About 1-(4-aminocyclohexa-2,4-dien-1-yl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol

1-(4-aminocyclohexa-2,4-dien-1-yl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol (PubChem CID 163787688) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-(4-aminocyclohexa-2,4-dien-1-yl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol.

Molecular Properties

Compound Name1-(4-aminocyclohexa-2,4-dien-1-yl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol
PubChem CID163787688
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name1-(4-aminocyclohexa-2,4-dien-1-yl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol
SMILESNC1=CCC(N2CCN(CCO)CC(O)C2)C=C1
InChIInChI=1S/C13H23N3O2/c14-11-1-3-12(4-2-11)16-6-5-15(7-8-17)9-13(18)10-16/h1-3,12-13,17-18H,4-10,14H2
InChIKeyMTYXAEBOGPZRPD-UHFFFAOYSA-N
XLogP-0.87
TPSA72.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexa-2,4-dien-1-yl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol?
The IUPAC name of 1-(4-aminocyclohexa-2,4-dien-1-yl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol (CID 163787688) is 1-(4-aminocyclohexa-2,4-dien-1-yl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol.
What is the SMILES notation for 1-(4-aminocyclohexa-2,4-dien-1-yl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol?
The canonical SMILES for 1-(4-aminocyclohexa-2,4-dien-1-yl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol is NC1=CCC(N2CCN(CCO)CC(O)C2)C=C1.
What is the InChIKey of 1-(4-aminocyclohexa-2,4-dien-1-yl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol?
The InChIKey is MTYXAEBOGPZRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c14-11-1-3-12(4-2-11)16-6-5-15(7-8-17)9-13(18)10-16/h1-3,12-13,17-18H,4-10,14H2.
What are the key properties of 1-(4-aminocyclohexa-2,4-dien-1-yl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol?
1-(4-aminocyclohexa-2,4-dien-1-yl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol has a molecular weight of 253.35 g/mol, XLogP of -0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexa-2,4-dien-1-yl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol is sourced from PubChem (CID 163787688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).