1-amino-7-bromoheptan-2-ol

C7H16BrNO — CID 130003590

IUPAC1-amino-7-bromoheptan-2-ol
SMILESNCC(O)CCCCCBr
InChIInChI=1S/C7H16BrNO/c8-5-3-1-2-4-7(10)6-9/h7,10H,1-6,9H2
InChIKeyXETVYYMYAJCNLA-UHFFFAOYSA-N
MW210.11 g/mol
LogP1.26
Rot. Bonds6

About 1-amino-7-bromoheptan-2-ol

1-amino-7-bromoheptan-2-ol (PubChem CID 130003590) has the molecular formula C7H16BrNO and a molecular weight of 210.11 g/mol. Its IUPAC name is 1-amino-7-bromoheptan-2-ol.

Molecular Properties

Compound Name1-amino-7-bromoheptan-2-ol
PubChem CID130003590
Molecular FormulaC7H16BrNO
Molecular Weight210.11 g/mol
Exact Mass209.04
IUPAC Name1-amino-7-bromoheptan-2-ol
SMILESNCC(O)CCCCCBr
InChIInChI=1S/C7H16BrNO/c8-5-3-1-2-4-7(10)6-9/h7,10H,1-6,9H2
InChIKeyXETVYYMYAJCNLA-UHFFFAOYSA-N
XLogP1.26
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-7-bromoheptan-2-ol?
The IUPAC name of 1-amino-7-bromoheptan-2-ol (CID 130003590) is 1-amino-7-bromoheptan-2-ol.
What is the SMILES notation for 1-amino-7-bromoheptan-2-ol?
The canonical SMILES for 1-amino-7-bromoheptan-2-ol is NCC(O)CCCCCBr.
What is the InChIKey of 1-amino-7-bromoheptan-2-ol?
The InChIKey is XETVYYMYAJCNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BrNO/c8-5-3-1-2-4-7(10)6-9/h7,10H,1-6,9H2.
What are the key properties of 1-amino-7-bromoheptan-2-ol?
1-amino-7-bromoheptan-2-ol has a molecular weight of 210.11 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-7-bromoheptan-2-ol is sourced from PubChem (CID 130003590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).