(3S,4S)-3-prop-2-enyl-4-N-propylhexane-1,4-diamine

C12H26N2 — CID 89067373

IUPAC(3S,4S)-3-prop-2-enyl-4-N-propylhexane-1,4-diamine
SMILESC=CC[C@@H](CCN)[C@H](CC)NCCC
InChIInChI=1S/C12H26N2/c1-4-7-11(8-9-13)12(6-3)14-10-5-2/h4,11-12,14H,1,5-10,13H2,2-3H3/t11-,12-/m0/s1
InChIKeyYNAZLWIGBBAYON-RYUDHWBXSA-N
MW198.35 g/mol
LogP2.31
Rot. Bonds9

About (3S,4S)-3-prop-2-enyl-4-N-propylhexane-1,4-diamine

(3S,4S)-3-prop-2-enyl-4-N-propylhexane-1,4-diamine (PubChem CID 89067373) has the molecular formula C12H26N2 and a molecular weight of 198.35 g/mol. Its IUPAC name is (3S,4S)-3-prop-2-enyl-4-N-propylhexane-1,4-diamine.

Molecular Properties

Compound Name(3S,4S)-3-prop-2-enyl-4-N-propylhexane-1,4-diamine
PubChem CID89067373
Molecular FormulaC12H26N2
Molecular Weight198.35 g/mol
Exact Mass198.21
IUPAC Name(3S,4S)-3-prop-2-enyl-4-N-propylhexane-1,4-diamine
SMILESC=CC[C@@H](CCN)[C@H](CC)NCCC
InChIInChI=1S/C12H26N2/c1-4-7-11(8-9-13)12(6-3)14-10-5-2/h4,11-12,14H,1,5-10,13H2,2-3H3/t11-,12-/m0/s1
InChIKeyYNAZLWIGBBAYON-RYUDHWBXSA-N
XLogP2.31
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-prop-2-enyl-4-N-propylhexane-1,4-diamine?
The IUPAC name of (3S,4S)-3-prop-2-enyl-4-N-propylhexane-1,4-diamine (CID 89067373) is (3S,4S)-3-prop-2-enyl-4-N-propylhexane-1,4-diamine.
What is the SMILES notation for (3S,4S)-3-prop-2-enyl-4-N-propylhexane-1,4-diamine?
The canonical SMILES for (3S,4S)-3-prop-2-enyl-4-N-propylhexane-1,4-diamine is C=CC[C@@H](CCN)[C@H](CC)NCCC.
What is the InChIKey of (3S,4S)-3-prop-2-enyl-4-N-propylhexane-1,4-diamine?
The InChIKey is YNAZLWIGBBAYON-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H26N2/c1-4-7-11(8-9-13)12(6-3)14-10-5-2/h4,11-12,14H,1,5-10,13H2,2-3H3/t11-,12-/m0/s1.
What are the key properties of (3S,4S)-3-prop-2-enyl-4-N-propylhexane-1,4-diamine?
(3S,4S)-3-prop-2-enyl-4-N-propylhexane-1,4-diamine has a molecular weight of 198.35 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-prop-2-enyl-4-N-propylhexane-1,4-diamine is sourced from PubChem (CID 89067373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).