docosane-2,21-diamine

C22H48N2 — CID 150079956

IUPACdocosane-2,21-diamine
SMILESCC(N)CCCCCCCCCCCCCCCCCCC(C)N
InChIInChI=1S/C22H48N2/c1-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(2)24/h21-22H,3-20,23-24H2,1-2H3
InChIKeyDRBDCVYULFAAKD-UHFFFAOYSA-N
MW340.64 g/mol
LogP6.70
Rot. Bonds19

About docosane-2,21-diamine

docosane-2,21-diamine (PubChem CID 150079956) has the molecular formula C22H48N2 and a molecular weight of 340.64 g/mol. Its IUPAC name is docosane-2,21-diamine.

Molecular Properties

Compound Namedocosane-2,21-diamine
PubChem CID150079956
Molecular FormulaC22H48N2
Molecular Weight340.64 g/mol
Exact Mass340.38
IUPAC Namedocosane-2,21-diamine
SMILESCC(N)CCCCCCCCCCCCCCCCCCC(C)N
InChIInChI=1S/C22H48N2/c1-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(2)24/h21-22H,3-20,23-24H2,1-2H3
InChIKeyDRBDCVYULFAAKD-UHFFFAOYSA-N
XLogP6.70
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.64
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-tetradecan-2-amine
CID 25021238
(8S)-nonane-1,8-diamine
CID 87205838
(2S)-tridecan-2-amine
CID 24884182
decane-1,9-diamine
CID 23448369
undecane-1,10-diamine
CID 140782210
(2S)-nonadecan-2-amine
CID 94864909
pentadecane-2,6,10,14-tetramine
CID 164971565
tetradecan-2-amine;hydrobromide
CID 175070931
5-methyltridecane-2,12-diamine
CID 18720546
dodecan-2-amine;hydrochloride
CID 86195878
nonadecane-2,14-diamine
CID 89095951
(5R)-hexane-2,5-diamine
CID 144618459

Frequently Asked Questions

What is the IUPAC name of docosane-2,21-diamine?
The IUPAC name of docosane-2,21-diamine (CID 150079956) is docosane-2,21-diamine.
What is the SMILES notation for docosane-2,21-diamine?
The canonical SMILES for docosane-2,21-diamine is CC(N)CCCCCCCCCCCCCCCCCCC(C)N.
What is the InChIKey of docosane-2,21-diamine?
The InChIKey is DRBDCVYULFAAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N2/c1-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(2)24/h21-22H,3-20,23-24H2,1-2H3.
What are the key properties of docosane-2,21-diamine?
docosane-2,21-diamine has a molecular weight of 340.64 g/mol, XLogP of 6.70, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docosane-2,21-diamine is sourced from PubChem (CID 150079956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).