(3R,4R,5R,6S)-3,6-dimethyloctane-4,5-diamine

C10H24N2 — CID 101057431

IUPAC(3R,4R,5R,6S)-3,6-dimethyloctane-4,5-diamine
SMILESCC[C@@H](C)[C@@H](N)[C@H](N)[C@@H](C)CC
InChIInChI=1S/C10H24N2/c1-5-7(3)9(11)10(12)8(4)6-2/h7-10H,5-6,11-12H2,1-4H3/t7-,8+,9-,10-/m1/s1
InChIKeyWBIOUHDZRSORFJ-UTINFBMNSA-N
MW172.32 g/mol
LogP1.73
Rot. Bonds5

About (3R,4R,5R,6S)-3,6-dimethyloctane-4,5-diamine

(3R,4R,5R,6S)-3,6-dimethyloctane-4,5-diamine (PubChem CID 101057431) has the molecular formula C10H24N2 and a molecular weight of 172.32 g/mol. Its IUPAC name is (3R,4R,5R,6S)-3,6-dimethyloctane-4,5-diamine.

Molecular Properties

Compound Name(3R,4R,5R,6S)-3,6-dimethyloctane-4,5-diamine
PubChem CID101057431
Molecular FormulaC10H24N2
Molecular Weight172.32 g/mol
Exact Mass172.19
IUPAC Name(3R,4R,5R,6S)-3,6-dimethyloctane-4,5-diamine
SMILESCC[C@@H](C)[C@@H](N)[C@H](N)[C@@H](C)CC
InChIInChI=1S/C10H24N2/c1-5-7(3)9(11)10(12)8(4)6-2/h7-10H,5-6,11-12H2,1-4H3/t7-,8+,9-,10-/m1/s1
InChIKeyWBIOUHDZRSORFJ-UTINFBMNSA-N
XLogP1.73
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6S)-3,6-dimethyloctane-4,5-diamine?
The IUPAC name of (3R,4R,5R,6S)-3,6-dimethyloctane-4,5-diamine (CID 101057431) is (3R,4R,5R,6S)-3,6-dimethyloctane-4,5-diamine.
What is the SMILES notation for (3R,4R,5R,6S)-3,6-dimethyloctane-4,5-diamine?
The canonical SMILES for (3R,4R,5R,6S)-3,6-dimethyloctane-4,5-diamine is CC[C@@H](C)[C@@H](N)[C@H](N)[C@@H](C)CC.
What is the InChIKey of (3R,4R,5R,6S)-3,6-dimethyloctane-4,5-diamine?
The InChIKey is WBIOUHDZRSORFJ-UTINFBMNSA-N. The full InChI is InChI=1S/C10H24N2/c1-5-7(3)9(11)10(12)8(4)6-2/h7-10H,5-6,11-12H2,1-4H3/t7-,8+,9-,10-/m1/s1.
What are the key properties of (3R,4R,5R,6S)-3,6-dimethyloctane-4,5-diamine?
(3R,4R,5R,6S)-3,6-dimethyloctane-4,5-diamine has a molecular weight of 172.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6S)-3,6-dimethyloctane-4,5-diamine is sourced from PubChem (CID 101057431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).