4-(1,2,8a,10c-tetrahydropyren-1-yl)-1-(butylamino)butan-1-ol

C24H31NO — CID 160898687

IUPAC4-(1,2,8a,10c-tetrahydropyren-1-yl)-1-(butylamino)butan-1-ol
SMILESCCCCNC(O)CCCC1CC=C2C=CC3=CC=CC4C=CC1=C2C34
InChIInChI=1S/C24H31NO/c1-2-3-16-25-22(26)9-5-6-17-10-11-20-13-12-18-7-4-8-19-14-15-21(17)24(20)23(18)19/h4,7-8,11-15,17,19,22-23,25-26H,2-3,5-6,9-10,16H2,1H3
InChIKeySPFGZYHPIDAOJR-UHFFFAOYSA-N
MW349.52 g/mol
LogP4.98
Rot. Bonds8

About 4-(1,2,8a,10c-tetrahydropyren-1-yl)-1-(butylamino)butan-1-ol

4-(1,2,8a,10c-tetrahydropyren-1-yl)-1-(butylamino)butan-1-ol (PubChem CID 160898687) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is 4-(1,2,8a,10c-tetrahydropyren-1-yl)-1-(butylamino)butan-1-ol.

Molecular Properties

Compound Name4-(1,2,8a,10c-tetrahydropyren-1-yl)-1-(butylamino)butan-1-ol
PubChem CID160898687
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name4-(1,2,8a,10c-tetrahydropyren-1-yl)-1-(butylamino)butan-1-ol
SMILESCCCCNC(O)CCCC1CC=C2C=CC3=CC=CC4C=CC1=C2C34
InChIInChI=1S/C24H31NO/c1-2-3-16-25-22(26)9-5-6-17-10-11-20-13-12-18-7-4-8-19-14-15-21(17)24(20)23(18)19/h4,7-8,11-15,17,19,22-23,25-26H,2-3,5-6,9-10,16H2,1H3
InChIKeySPFGZYHPIDAOJR-UHFFFAOYSA-N
XLogP4.98
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,8a,10c-tetrahydropyren-1-yl)-1-(butylamino)butan-1-ol?
The IUPAC name of 4-(1,2,8a,10c-tetrahydropyren-1-yl)-1-(butylamino)butan-1-ol (CID 160898687) is 4-(1,2,8a,10c-tetrahydropyren-1-yl)-1-(butylamino)butan-1-ol.
What is the SMILES notation for 4-(1,2,8a,10c-tetrahydropyren-1-yl)-1-(butylamino)butan-1-ol?
The canonical SMILES for 4-(1,2,8a,10c-tetrahydropyren-1-yl)-1-(butylamino)butan-1-ol is CCCCNC(O)CCCC1CC=C2C=CC3=CC=CC4C=CC1=C2C34.
What is the InChIKey of 4-(1,2,8a,10c-tetrahydropyren-1-yl)-1-(butylamino)butan-1-ol?
The InChIKey is SPFGZYHPIDAOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO/c1-2-3-16-25-22(26)9-5-6-17-10-11-20-13-12-18-7-4-8-19-14-15-21(17)24(20)23(18)19/h4,7-8,11-15,17,19,22-23,25-26H,2-3,5-6,9-10,16H2,1H3.
What are the key properties of 4-(1,2,8a,10c-tetrahydropyren-1-yl)-1-(butylamino)butan-1-ol?
4-(1,2,8a,10c-tetrahydropyren-1-yl)-1-(butylamino)butan-1-ol has a molecular weight of 349.52 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,8a,10c-tetrahydropyren-1-yl)-1-(butylamino)butan-1-ol is sourced from PubChem (CID 160898687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).