5-amino-1-[[(1R)-4-butan-2-ylcyclohexa-2,4-dien-1-yl]amino]pentan-1-ol

C15H28N2O — CID 70892611

IUPAC5-amino-1-[[(1R)-4-butan-2-ylcyclohexa-2,4-dien-1-yl]amino]pentan-1-ol
SMILESCCC(C)C1=CC[C@@H](NC(O)CCCCN)C=C1
InChIInChI=1S/C15H28N2O/c1-3-12(2)13-7-9-14(10-8-13)17-15(18)6-4-5-11-16/h7-9,12,14-15,17-18H,3-6,10-11,16H2,1-2H3/t12?,14-,15?/m0/s1
InChIKeyVBHJOCOZECBCIV-BLZCZZARSA-N
MW252.40 g/mol
LogP2.32
Rot. Bonds8

About 5-amino-1-[[(1R)-4-butan-2-ylcyclohexa-2,4-dien-1-yl]amino]pentan-1-ol

5-amino-1-[[(1R)-4-butan-2-ylcyclohexa-2,4-dien-1-yl]amino]pentan-1-ol (PubChem CID 70892611) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 5-amino-1-[[(1R)-4-butan-2-ylcyclohexa-2,4-dien-1-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name5-amino-1-[[(1R)-4-butan-2-ylcyclohexa-2,4-dien-1-yl]amino]pentan-1-ol
PubChem CID70892611
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name5-amino-1-[[(1R)-4-butan-2-ylcyclohexa-2,4-dien-1-yl]amino]pentan-1-ol
SMILESCCC(C)C1=CC[C@@H](NC(O)CCCCN)C=C1
InChIInChI=1S/C15H28N2O/c1-3-12(2)13-7-9-14(10-8-13)17-15(18)6-4-5-11-16/h7-9,12,14-15,17-18H,3-6,10-11,16H2,1-2H3/t12?,14-,15?/m0/s1
InChIKeyVBHJOCOZECBCIV-BLZCZZARSA-N
XLogP2.32
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 5-amino-1-[[(1R)-4-butan-2-ylcyclohexa-2,4-dien-1-yl]amino]pentan-1-ol?
The IUPAC name of 5-amino-1-[[(1R)-4-butan-2-ylcyclohexa-2,4-dien-1-yl]amino]pentan-1-ol (CID 70892611) is 5-amino-1-[[(1R)-4-butan-2-ylcyclohexa-2,4-dien-1-yl]amino]pentan-1-ol.
What is the SMILES notation for 5-amino-1-[[(1R)-4-butan-2-ylcyclohexa-2,4-dien-1-yl]amino]pentan-1-ol?
The canonical SMILES for 5-amino-1-[[(1R)-4-butan-2-ylcyclohexa-2,4-dien-1-yl]amino]pentan-1-ol is CCC(C)C1=CC[C@@H](NC(O)CCCCN)C=C1.
What is the InChIKey of 5-amino-1-[[(1R)-4-butan-2-ylcyclohexa-2,4-dien-1-yl]amino]pentan-1-ol?
The InChIKey is VBHJOCOZECBCIV-BLZCZZARSA-N. The full InChI is InChI=1S/C15H28N2O/c1-3-12(2)13-7-9-14(10-8-13)17-15(18)6-4-5-11-16/h7-9,12,14-15,17-18H,3-6,10-11,16H2,1-2H3/t12?,14-,15?/m0/s1.
What are the key properties of 5-amino-1-[[(1R)-4-butan-2-ylcyclohexa-2,4-dien-1-yl]amino]pentan-1-ol?
5-amino-1-[[(1R)-4-butan-2-ylcyclohexa-2,4-dien-1-yl]amino]pentan-1-ol has a molecular weight of 252.40 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[[(1R)-4-butan-2-ylcyclohexa-2,4-dien-1-yl]amino]pentan-1-ol is sourced from PubChem (CID 70892611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).