(2R)-1-N-ethyl-1-N,2-N-dimethyl-2-N-[(E)-[(Z)-3-methylidenehex-4-en-2-ylidene]amino]butane-1,2-diamine

C15H29N3 — CID 130449882

IUPAC(2R)-1-N-ethyl-1-N,2-N-dimethyl-2-N-[(E)-[(Z)-3-methylidenehex-4-en-2-ylidene]amino]butane-1,2-diamine
SMILESC=C(/C=C\C)/C(C)=N/N(C)[C@H](CC)CN(C)CC
InChIInChI=1S/C15H29N3/c1-8-11-13(4)14(5)16-18(7)15(9-2)12-17(6)10-3/h8,11,15H,4,9-10,12H2,1-3,5-7H3/b11-8-,16-14+/t15-/m1/s1
InChIKeyFQTPEKIXQMSMLH-BWTGAGFMSA-N
MW251.42 g/mol
LogP3.16
Rot. Bonds8

About (2R)-1-N-ethyl-1-N,2-N-dimethyl-2-N-[(E)-[(Z)-3-methylidenehex-4-en-2-ylidene]amino]butane-1,2-diamine

(2R)-1-N-ethyl-1-N,2-N-dimethyl-2-N-[(E)-[(Z)-3-methylidenehex-4-en-2-ylidene]amino]butane-1,2-diamine (PubChem CID 130449882) has the molecular formula C15H29N3 and a molecular weight of 251.42 g/mol. Its IUPAC name is (2R)-1-N-ethyl-1-N,2-N-dimethyl-2-N-[(E)-[(Z)-3-methylidenehex-4-en-2-ylidene]amino]butane-1,2-diamine.

Molecular Properties

Compound Name(2R)-1-N-ethyl-1-N,2-N-dimethyl-2-N-[(E)-[(Z)-3-methylidenehex-4-en-2-ylidene]amino]butane-1,2-diamine
PubChem CID130449882
Molecular FormulaC15H29N3
Molecular Weight251.42 g/mol
Exact Mass251.24
IUPAC Name(2R)-1-N-ethyl-1-N,2-N-dimethyl-2-N-[(E)-[(Z)-3-methylidenehex-4-en-2-ylidene]amino]butane-1,2-diamine
SMILESC=C(/C=C\C)/C(C)=N/N(C)[C@H](CC)CN(C)CC
InChIInChI=1S/C15H29N3/c1-8-11-13(4)14(5)16-18(7)15(9-2)12-17(6)10-3/h8,11,15H,4,9-10,12H2,1-3,5-7H3/b11-8-,16-14+/t15-/m1/s1
InChIKeyFQTPEKIXQMSMLH-BWTGAGFMSA-N
XLogP3.16
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-N-ethyl-1-N,2-N-dimethyl-2-N-[(E)-[(Z)-3-methylidenehex-4-en-2-ylidene]amino]butane-1,2-diamine?
The IUPAC name of (2R)-1-N-ethyl-1-N,2-N-dimethyl-2-N-[(E)-[(Z)-3-methylidenehex-4-en-2-ylidene]amino]butane-1,2-diamine (CID 130449882) is (2R)-1-N-ethyl-1-N,2-N-dimethyl-2-N-[(E)-[(Z)-3-methylidenehex-4-en-2-ylidene]amino]butane-1,2-diamine.
What is the SMILES notation for (2R)-1-N-ethyl-1-N,2-N-dimethyl-2-N-[(E)-[(Z)-3-methylidenehex-4-en-2-ylidene]amino]butane-1,2-diamine?
The canonical SMILES for (2R)-1-N-ethyl-1-N,2-N-dimethyl-2-N-[(E)-[(Z)-3-methylidenehex-4-en-2-ylidene]amino]butane-1,2-diamine is C=C(/C=C\C)/C(C)=N/N(C)[C@H](CC)CN(C)CC.
What is the InChIKey of (2R)-1-N-ethyl-1-N,2-N-dimethyl-2-N-[(E)-[(Z)-3-methylidenehex-4-en-2-ylidene]amino]butane-1,2-diamine?
The InChIKey is FQTPEKIXQMSMLH-BWTGAGFMSA-N. The full InChI is InChI=1S/C15H29N3/c1-8-11-13(4)14(5)16-18(7)15(9-2)12-17(6)10-3/h8,11,15H,4,9-10,12H2,1-3,5-7H3/b11-8-,16-14+/t15-/m1/s1.
What are the key properties of (2R)-1-N-ethyl-1-N,2-N-dimethyl-2-N-[(E)-[(Z)-3-methylidenehex-4-en-2-ylidene]amino]butane-1,2-diamine?
(2R)-1-N-ethyl-1-N,2-N-dimethyl-2-N-[(E)-[(Z)-3-methylidenehex-4-en-2-ylidene]amino]butane-1,2-diamine has a molecular weight of 251.42 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-N-ethyl-1-N,2-N-dimethyl-2-N-[(E)-[(Z)-3-methylidenehex-4-en-2-ylidene]amino]butane-1,2-diamine is sourced from PubChem (CID 130449882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).