4-(3-aminopropyl)-3-methylcyclohexa-1,5-dien-1-ol

C10H17NO — CID 139382955

IUPAC4-(3-aminopropyl)-3-methylcyclohexa-1,5-dien-1-ol
SMILESCC1C=C(O)C=CC1CCCN
InChIInChI=1S/C10H17NO/c1-8-7-10(12)5-4-9(8)3-2-6-11/h4-5,7-9,12H,2-3,6,11H2,1H3
InChIKeyDHKFQLZNZTWCES-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.99
Rot. Bonds3

About 4-(3-aminopropyl)-3-methylcyclohexa-1,5-dien-1-ol

4-(3-aminopropyl)-3-methylcyclohexa-1,5-dien-1-ol (PubChem CID 139382955) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 4-(3-aminopropyl)-3-methylcyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name4-(3-aminopropyl)-3-methylcyclohexa-1,5-dien-1-ol
PubChem CID139382955
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name4-(3-aminopropyl)-3-methylcyclohexa-1,5-dien-1-ol
SMILESCC1C=C(O)C=CC1CCCN
InChIInChI=1S/C10H17NO/c1-8-7-10(12)5-4-9(8)3-2-6-11/h4-5,7-9,12H,2-3,6,11H2,1H3
InChIKeyDHKFQLZNZTWCES-UHFFFAOYSA-N
XLogP1.99
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-3-methylcyclohexa-1,5-dien-1-ol?
The IUPAC name of 4-(3-aminopropyl)-3-methylcyclohexa-1,5-dien-1-ol (CID 139382955) is 4-(3-aminopropyl)-3-methylcyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 4-(3-aminopropyl)-3-methylcyclohexa-1,5-dien-1-ol?
The canonical SMILES for 4-(3-aminopropyl)-3-methylcyclohexa-1,5-dien-1-ol is CC1C=C(O)C=CC1CCCN.
What is the InChIKey of 4-(3-aminopropyl)-3-methylcyclohexa-1,5-dien-1-ol?
The InChIKey is DHKFQLZNZTWCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-8-7-10(12)5-4-9(8)3-2-6-11/h4-5,7-9,12H,2-3,6,11H2,1H3.
What are the key properties of 4-(3-aminopropyl)-3-methylcyclohexa-1,5-dien-1-ol?
4-(3-aminopropyl)-3-methylcyclohexa-1,5-dien-1-ol has a molecular weight of 167.25 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-3-methylcyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 139382955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).