(Z,4S)-1-N'-(cyclopropylmethyl)-2,4-dimethylhept-5-ene-1,1-diamine

C13H26N2 — CID 89473882

IUPAC(Z,4S)-1-N'-(cyclopropylmethyl)-2,4-dimethylhept-5-ene-1,1-diamine
SMILESC/C=C\[C@@H](C)CC(C)C(N)NCC1CC1
InChIInChI=1S/C13H26N2/c1-4-5-10(2)8-11(3)13(14)15-9-12-6-7-12/h4-5,10-13,15H,6-9,14H2,1-3H3/b5-4-/t10-,11?,13?/m1/s1
InChIKeyVSAHBJFUVUXWBL-BIEKTNBWSA-N
MW210.37 g/mol
LogP2.51
Rot. Bonds7

About (Z,4S)-1-N'-(cyclopropylmethyl)-2,4-dimethylhept-5-ene-1,1-diamine

(Z,4S)-1-N'-(cyclopropylmethyl)-2,4-dimethylhept-5-ene-1,1-diamine (PubChem CID 89473882) has the molecular formula C13H26N2 and a molecular weight of 210.37 g/mol. Its IUPAC name is (Z,4S)-1-N'-(cyclopropylmethyl)-2,4-dimethylhept-5-ene-1,1-diamine.

Molecular Properties

Compound Name(Z,4S)-1-N'-(cyclopropylmethyl)-2,4-dimethylhept-5-ene-1,1-diamine
PubChem CID89473882
Molecular FormulaC13H26N2
Molecular Weight210.37 g/mol
Exact Mass210.21
IUPAC Name(Z,4S)-1-N'-(cyclopropylmethyl)-2,4-dimethylhept-5-ene-1,1-diamine
SMILESC/C=C\[C@@H](C)CC(C)C(N)NCC1CC1
InChIInChI=1S/C13H26N2/c1-4-5-10(2)8-11(3)13(14)15-9-12-6-7-12/h4-5,10-13,15H,6-9,14H2,1-3H3/b5-4-/t10-,11?,13?/m1/s1
InChIKeyVSAHBJFUVUXWBL-BIEKTNBWSA-N
XLogP2.51
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,4S)-1-N'-(cyclopropylmethyl)-2,4-dimethylhept-5-ene-1,1-diamine?
The IUPAC name of (Z,4S)-1-N'-(cyclopropylmethyl)-2,4-dimethylhept-5-ene-1,1-diamine (CID 89473882) is (Z,4S)-1-N'-(cyclopropylmethyl)-2,4-dimethylhept-5-ene-1,1-diamine.
What is the SMILES notation for (Z,4S)-1-N'-(cyclopropylmethyl)-2,4-dimethylhept-5-ene-1,1-diamine?
The canonical SMILES for (Z,4S)-1-N'-(cyclopropylmethyl)-2,4-dimethylhept-5-ene-1,1-diamine is C/C=C\[C@@H](C)CC(C)C(N)NCC1CC1.
What is the InChIKey of (Z,4S)-1-N'-(cyclopropylmethyl)-2,4-dimethylhept-5-ene-1,1-diamine?
The InChIKey is VSAHBJFUVUXWBL-BIEKTNBWSA-N. The full InChI is InChI=1S/C13H26N2/c1-4-5-10(2)8-11(3)13(14)15-9-12-6-7-12/h4-5,10-13,15H,6-9,14H2,1-3H3/b5-4-/t10-,11?,13?/m1/s1.
What are the key properties of (Z,4S)-1-N'-(cyclopropylmethyl)-2,4-dimethylhept-5-ene-1,1-diamine?
(Z,4S)-1-N'-(cyclopropylmethyl)-2,4-dimethylhept-5-ene-1,1-diamine has a molecular weight of 210.37 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-1-N'-(cyclopropylmethyl)-2,4-dimethylhept-5-ene-1,1-diamine is sourced from PubChem (CID 89473882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).