N-(2-ethyl-3-methylpentyl)-3-methyl-2-prop-1-en-2-ylbut-2-en-1-imine

C16H29N — CID 167215577

IUPACN-(2-ethyl-3-methylpentyl)-3-methyl-2-prop-1-en-2-ylbut-2-en-1-imine
SMILESC=C(C)C(/C=N/CC(CC)C(C)CC)=C(C)C
InChIInChI=1S/C16H29N/c1-8-14(7)15(9-2)10-17-11-16(12(3)4)13(5)6/h11,14-15H,3,8-10H2,1-2,4-7H3/b17-11+
InChIKeyMVEGQBGLAMWQTI-GZTJUZNOSA-N
MW235.41 g/mol
LogP5.04
Rot. Bonds7

About N-(2-ethyl-3-methylpentyl)-3-methyl-2-prop-1-en-2-ylbut-2-en-1-imine

N-(2-ethyl-3-methylpentyl)-3-methyl-2-prop-1-en-2-ylbut-2-en-1-imine (PubChem CID 167215577) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is N-(2-ethyl-3-methylpentyl)-3-methyl-2-prop-1-en-2-ylbut-2-en-1-imine.

Molecular Properties

Compound NameN-(2-ethyl-3-methylpentyl)-3-methyl-2-prop-1-en-2-ylbut-2-en-1-imine
PubChem CID167215577
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC NameN-(2-ethyl-3-methylpentyl)-3-methyl-2-prop-1-en-2-ylbut-2-en-1-imine
SMILESC=C(C)C(/C=N/CC(CC)C(C)CC)=C(C)C
InChIInChI=1S/C16H29N/c1-8-14(7)15(9-2)10-17-11-16(12(3)4)13(5)6/h11,14-15H,3,8-10H2,1-2,4-7H3/b17-11+
InChIKeyMVEGQBGLAMWQTI-GZTJUZNOSA-N
XLogP5.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500235.41
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4R)-3-ethyl-4-methylhexane
CID 59954491
5-ethyl-2,4-dimethylhept-1-ene
CID 90728218
(4S)-2,3,4-trimethylhex-1-ene
CID 169204479
4-ethyl-2,5-dimethyl-3-methylidenehept-1-ene
CID 123860888
(Z)-N-ethyl-3-methyl-5-methylidene-2-prop-1-en-2-ylhept-2-en-1-imine
CID 146321029
N-[(2R)-2,4-dimethylhexyl]-2-methylidenebutan-1-imine
CID 139551304
5-ethyl-6-methyloct-1-ene
CID 123326070
5-ethyl-6-methyloctan-1-ol
CID 89076022
5-ethyl-2,4-dimethylnon-1-ene
CID 145461999
3-ethyl-1,1,1-trifluoro-4-methylhexane
CID 147184105
4-methylhex-1-en-3-ol;tris(2-methylprop-2-enoic acid)
CID 174398632
[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139940333

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-3-methylpentyl)-3-methyl-2-prop-1-en-2-ylbut-2-en-1-imine?
The IUPAC name of N-(2-ethyl-3-methylpentyl)-3-methyl-2-prop-1-en-2-ylbut-2-en-1-imine (CID 167215577) is N-(2-ethyl-3-methylpentyl)-3-methyl-2-prop-1-en-2-ylbut-2-en-1-imine.
What is the SMILES notation for N-(2-ethyl-3-methylpentyl)-3-methyl-2-prop-1-en-2-ylbut-2-en-1-imine?
The canonical SMILES for N-(2-ethyl-3-methylpentyl)-3-methyl-2-prop-1-en-2-ylbut-2-en-1-imine is C=C(C)C(/C=N/CC(CC)C(C)CC)=C(C)C.
What is the InChIKey of N-(2-ethyl-3-methylpentyl)-3-methyl-2-prop-1-en-2-ylbut-2-en-1-imine?
The InChIKey is MVEGQBGLAMWQTI-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H29N/c1-8-14(7)15(9-2)10-17-11-16(12(3)4)13(5)6/h11,14-15H,3,8-10H2,1-2,4-7H3/b17-11+.
What are the key properties of N-(2-ethyl-3-methylpentyl)-3-methyl-2-prop-1-en-2-ylbut-2-en-1-imine?
N-(2-ethyl-3-methylpentyl)-3-methyl-2-prop-1-en-2-ylbut-2-en-1-imine has a molecular weight of 235.41 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-3-methylpentyl)-3-methyl-2-prop-1-en-2-ylbut-2-en-1-imine is sourced from PubChem (CID 167215577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).