N'-but-3-en-2-yl-N-(2-but-2-enyl-3-ethylhex-4-enyl)methanediamine

C17H32N2 — CID 123573653

IUPACN'-but-3-en-2-yl-N-(2-but-2-enyl-3-ethylhex-4-enyl)methanediamine
SMILESC=CC(C)NCNCC(CC=CC)C(C=CC)CC
InChIInChI=1S/C17H32N2/c1-6-10-12-17(16(9-4)11-7-2)13-18-14-19-15(5)8-3/h6-8,10-11,15-19H,3,9,12-14H2,1-2,4-5H3
InChIKeyPBXSRSGEOHCXRJ-UHFFFAOYSA-N
MW264.46 g/mol
LogP3.88
Rot. Bonds11

About N'-but-3-en-2-yl-N-(2-but-2-enyl-3-ethylhex-4-enyl)methanediamine

N'-but-3-en-2-yl-N-(2-but-2-enyl-3-ethylhex-4-enyl)methanediamine (PubChem CID 123573653) has the molecular formula C17H32N2 and a molecular weight of 264.46 g/mol. Its IUPAC name is N'-but-3-en-2-yl-N-(2-but-2-enyl-3-ethylhex-4-enyl)methanediamine.

Molecular Properties

Compound NameN'-but-3-en-2-yl-N-(2-but-2-enyl-3-ethylhex-4-enyl)methanediamine
PubChem CID123573653
Molecular FormulaC17H32N2
Molecular Weight264.46 g/mol
Exact Mass264.26
IUPAC NameN'-but-3-en-2-yl-N-(2-but-2-enyl-3-ethylhex-4-enyl)methanediamine
SMILESC=CC(C)NCNCC(CC=CC)C(C=CC)CC
InChIInChI=1S/C17H32N2/c1-6-10-12-17(16(9-4)11-7-2)13-18-14-19-15(5)8-3/h6-8,10-11,15-19H,3,9,12-14H2,1-2,4-5H3
InChIKeyPBXSRSGEOHCXRJ-UHFFFAOYSA-N
XLogP3.88
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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
N'-[[[(Z)-6,7-dimethyloct-4-en-3-yl]amino]methyl]methanediamine
CID 88939552
1-N-(1-aminoethyl)-4-ethylhept-6-ene-1,5-diamine
CID 91034521
N"-[5-ethylidene-6-methyl-11-(3,3,4-trimethylcycloocta-1,5,7-trien-1-yl)dodeca-6,8-dien-2-yl]-N'-methylmethanetriamine
CID 91169767
5-tert-butyl-N,2-dimethyl-4-methylidene-N-(2,2,6,6,7-pentamethyloct-7-en-4-yl)-2,3,5,8-tetrahydro-1H-azocin-8-amine
CID 91389775
12-N,17-N-diethyl-17,18,19-trimethylicosa-7,14-diene-3,12,17-triamine
CID 123187557
4-ethyl-1-N',2-dimethyloct-6-ene-1,1-diamine
CID 123588936
1-N'-butan-2-yl-5-but-2-en-2-yl-1-N,6-dimethylocta-3,6-diene-1,1,8-triamine
CID 123832821
7-N-(1-amino-2-methylpropyl)-6-ethylidene-1-N,8-dimethyl-2-methylideneundec-9-ene-1,7-diamine
CID 123959167
N-butan-2-yl-3-ethyl-5,9-dimethyl-1,2,3,4,5,6,9,10-octahydroazecin-2-amine
CID 124034470
(E)-3-ethyl-N-(5-ethylhept-6-en-2-yl)-4-methylhept-5-en-2-amine
CID 124112804

Frequently Asked Questions

What is the IUPAC name of N'-but-3-en-2-yl-N-(2-but-2-enyl-3-ethylhex-4-enyl)methanediamine?
The IUPAC name of N'-but-3-en-2-yl-N-(2-but-2-enyl-3-ethylhex-4-enyl)methanediamine (CID 123573653) is N'-but-3-en-2-yl-N-(2-but-2-enyl-3-ethylhex-4-enyl)methanediamine.
What is the SMILES notation for N'-but-3-en-2-yl-N-(2-but-2-enyl-3-ethylhex-4-enyl)methanediamine?
The canonical SMILES for N'-but-3-en-2-yl-N-(2-but-2-enyl-3-ethylhex-4-enyl)methanediamine is C=CC(C)NCNCC(CC=CC)C(C=CC)CC.
What is the InChIKey of N'-but-3-en-2-yl-N-(2-but-2-enyl-3-ethylhex-4-enyl)methanediamine?
The InChIKey is PBXSRSGEOHCXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2/c1-6-10-12-17(16(9-4)11-7-2)13-18-14-19-15(5)8-3/h6-8,10-11,15-19H,3,9,12-14H2,1-2,4-5H3.
What are the key properties of N'-but-3-en-2-yl-N-(2-but-2-enyl-3-ethylhex-4-enyl)methanediamine?
N'-but-3-en-2-yl-N-(2-but-2-enyl-3-ethylhex-4-enyl)methanediamine has a molecular weight of 264.46 g/mol, XLogP of 3.88, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-but-3-en-2-yl-N-(2-but-2-enyl-3-ethylhex-4-enyl)methanediamine is sourced from PubChem (CID 123573653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).