CID 87425804

C7H19BN2 — CID 87425804

IUPAC—
SMILESCCC(N)N.[B]CCCC
InChIInChI=1S/C4H9B.C3H10N2/c1-2-3-4-5;1-2-3(4)5/h2-4H2,1H3;3H,2,4-5H2,1H3
InChIKeyJVFJEQASWYFBCD-UHFFFAOYSA-N
MW142.06 g/mol
LogP1.01
Rot. Bonds3

About CID 87425804

CID 87425804 (PubChem CID 87425804) has the molecular formula C7H19BN2 and a molecular weight of 142.06 g/mol.

Molecular Properties

Compound NameCID 87425804
PubChem CID87425804
Molecular FormulaC7H19BN2
Molecular Weight142.06 g/mol
Exact Mass142.16
IUPAC Name—
SMILESCCC(N)N.[B]CCCC
InChIInChI=1S/C4H9B.C3H10N2/c1-2-3-4-5;1-2-3(4)5/h2-4H2,1H3;3H,2,4-5H2,1H3
InChIKeyJVFJEQASWYFBCD-UHFFFAOYSA-N
XLogP1.01
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.06
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 161096255
CID 161096255
CID 174963383
CID 174963383
CID 87425929
CID 87425929
hexane-1,1-diamine;hydrobromide
CID 141245501
hexacosane-1,1-diamine
CID 137375175
hexatriacontane-1,1-diamine
CID 21495844
tridecan-3-amine
CID 19435959
1-butylsulfanylpropan-1-amine
CID 22096872
tetradecane-1,1-diamine;dihydrochloride
CID 21115936
CID 87643366
CID 87643366
tritriactan-3-amine;hydrochloride
CID 173389490
1-N',1-N'-dibutylethane-1,1-diamine
CID 22600656

Frequently Asked Questions

What is the IUPAC name of CID 87425804?
The IUPAC name of CID 87425804 (CID 87425804) is not available.
What is the SMILES notation for CID 87425804?
The canonical SMILES for CID 87425804 is CCC(N)N.[B]CCCC.
What is the InChIKey of CID 87425804?
The InChIKey is JVFJEQASWYFBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9B.C3H10N2/c1-2-3-4-5;1-2-3(4)5/h2-4H2,1H3;3H,2,4-5H2,1H3.
What are the key properties of CID 87425804?
CID 87425804 has a molecular weight of 142.06 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87425804 is sourced from PubChem (CID 87425804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).