heptan-2-amine

C7H17N — CID 5603

💊View drug profile → tuaminoheptane
IUPACheptan-2-amine
SMILESCCCCCC(C)N
InChIInChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3
InChIKeyVSRBKQFNFZQRBM-UHFFFAOYSA-N
MW115.22 g/mol
LogP1.91
Rot. Bonds4

About heptan-2-amine

heptan-2-amine (PubChem CID 5603) has the molecular formula C7H17N and a molecular weight of 115.22 g/mol. Its IUPAC name is heptan-2-amine.

Molecular Properties

Compound Nameheptan-2-amine
PubChem CID5603
Molecular FormulaC7H17N
Molecular Weight115.22 g/mol
Exact Mass115.14
IUPAC Nameheptan-2-amine
SMILESCCCCCC(C)N
InChIInChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3
InChIKeyVSRBKQFNFZQRBM-UHFFFAOYSA-N
XLogP1.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.22
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptan-2-amine?
The IUPAC name of heptan-2-amine (CID 5603) is heptan-2-amine.
What is the SMILES notation for heptan-2-amine?
The canonical SMILES for heptan-2-amine is CCCCCC(C)N.
What is the InChIKey of heptan-2-amine?
The InChIKey is VSRBKQFNFZQRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3.
What are the key properties of heptan-2-amine?
heptan-2-amine has a molecular weight of 115.22 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-amine is sourced from PubChem (CID 5603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).