(Z,5S)-5-ethyl-N',6-dimethyl-N-(methylaminomethyl)hept-3-ene-1,7-diamine

C13H29N3 — CID 163933005

IUPAC(Z,5S)-5-ethyl-N',6-dimethyl-N-(methylaminomethyl)hept-3-ene-1,7-diamine
SMILESCC[C@@H](/C=C\CCNCNC)C(C)CNC
InChIInChI=1S/C13H29N3/c1-5-13(12(2)10-14-3)8-6-7-9-16-11-15-4/h6,8,12-16H,5,7,9-11H2,1-4H3/b8-6-/t12?,13-/m0/s1
InChIKeyRKHNBDPZJDARLN-LAHMFIBTSA-N
MW227.40 g/mol
LogP1.58
Rot. Bonds10

About (Z,5S)-5-ethyl-N',6-dimethyl-N-(methylaminomethyl)hept-3-ene-1,7-diamine

(Z,5S)-5-ethyl-N',6-dimethyl-N-(methylaminomethyl)hept-3-ene-1,7-diamine (PubChem CID 163933005) has the molecular formula C13H29N3 and a molecular weight of 227.40 g/mol. Its IUPAC name is (Z,5S)-5-ethyl-N',6-dimethyl-N-(methylaminomethyl)hept-3-ene-1,7-diamine.

Molecular Properties

Compound Name(Z,5S)-5-ethyl-N',6-dimethyl-N-(methylaminomethyl)hept-3-ene-1,7-diamine
PubChem CID163933005
Molecular FormulaC13H29N3
Molecular Weight227.40 g/mol
Exact Mass227.24
IUPAC Name(Z,5S)-5-ethyl-N',6-dimethyl-N-(methylaminomethyl)hept-3-ene-1,7-diamine
SMILESCC[C@@H](/C=C\CCNCNC)C(C)CNC
InChIInChI=1S/C13H29N3/c1-5-13(12(2)10-14-3)8-6-7-9-16-11-15-4/h6,8,12-16H,5,7,9-11H2,1-4H3/b8-6-/t12?,13-/m0/s1
InChIKeyRKHNBDPZJDARLN-LAHMFIBTSA-N
XLogP1.58
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.40
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N'-[(Z,5S)-8-fluoro-4,5-dimethyl-3-methylidenenon-6-enyl]ethene-1,1-diamine
CID 173866526
N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-amine
CID 19379784
butane;1-N'-[2-[(1S,4R)-4,5-dimethylcyclopent-2-en-1-yl]propan-2-yl]-1-N-methylethane-1,1-diamine
CID 54472086
N'-(4-methylcyclohex-2-en-1-yl)methanediamine
CID 68263628
(Z)-N,4-dimethyloct-6-en-1-amine
CID 88255099
1-(2,5-dimethylcyclohex-3-en-1-yl)-N-methylmethanamine
CID 89163062
(Z,4S)-1-N'-(cyclopropylmethyl)-2,4-dimethylhept-5-ene-1,1-diamine
CID 89473882
3-[(2R,4E)-5,6-dimethylhepta-4,6-dien-2-yl]-2,3-dihydro-1H-pyrrol-5-amine
CID 89864929
3-ethyl-N-methylhex-4-en-1-amine
CID 90905254
1-N'-(5-methyl-4-prop-2-enylhept-6-enyl)ethane-1,1-diamine
CID 91082347
1-(6-ethylcyclohex-2-en-1-yl)-N-methylmethanamine
CID 121263528
N-methyl-3-propan-2-ylnon-5-en-1-amine
CID 123236272

Frequently Asked Questions

What is the IUPAC name of (Z,5S)-5-ethyl-N',6-dimethyl-N-(methylaminomethyl)hept-3-ene-1,7-diamine?
The IUPAC name of (Z,5S)-5-ethyl-N',6-dimethyl-N-(methylaminomethyl)hept-3-ene-1,7-diamine (CID 163933005) is (Z,5S)-5-ethyl-N',6-dimethyl-N-(methylaminomethyl)hept-3-ene-1,7-diamine.
What is the SMILES notation for (Z,5S)-5-ethyl-N',6-dimethyl-N-(methylaminomethyl)hept-3-ene-1,7-diamine?
The canonical SMILES for (Z,5S)-5-ethyl-N',6-dimethyl-N-(methylaminomethyl)hept-3-ene-1,7-diamine is CC[C@@H](/C=C\CCNCNC)C(C)CNC.
What is the InChIKey of (Z,5S)-5-ethyl-N',6-dimethyl-N-(methylaminomethyl)hept-3-ene-1,7-diamine?
The InChIKey is RKHNBDPZJDARLN-LAHMFIBTSA-N. The full InChI is InChI=1S/C13H29N3/c1-5-13(12(2)10-14-3)8-6-7-9-16-11-15-4/h6,8,12-16H,5,7,9-11H2,1-4H3/b8-6-/t12?,13-/m0/s1.
What are the key properties of (Z,5S)-5-ethyl-N',6-dimethyl-N-(methylaminomethyl)hept-3-ene-1,7-diamine?
(Z,5S)-5-ethyl-N',6-dimethyl-N-(methylaminomethyl)hept-3-ene-1,7-diamine has a molecular weight of 227.40 g/mol, XLogP of 1.58, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5S)-5-ethyl-N',6-dimethyl-N-(methylaminomethyl)hept-3-ene-1,7-diamine is sourced from PubChem (CID 163933005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).