3-butyl-4-methylhepta-2,6-dien-1-imine

C12H21N — CID 123647408

IUPAC3-butyl-4-methylhepta-2,6-dien-1-imine
SMILES[H]/N=C/C=C(CCCC)C(C)CC=C
InChIInChI=1S/C12H21N/c1-4-6-8-12(9-10-13)11(3)7-5-2/h5,9-11,13H,2,4,6-8H2,1,3H3/b12-9?,13-10+
InChIKeyQRNZISSVADOTEC-GBGXGKJMSA-N
MW179.31 g/mol
LogP3.96
Rot. Bonds7

About 3-butyl-4-methylhepta-2,6-dien-1-imine

3-butyl-4-methylhepta-2,6-dien-1-imine (PubChem CID 123647408) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 3-butyl-4-methylhepta-2,6-dien-1-imine.

Molecular Properties

Compound Name3-butyl-4-methylhepta-2,6-dien-1-imine
PubChem CID123647408
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name3-butyl-4-methylhepta-2,6-dien-1-imine
SMILES[H]/N=C/C=C(CCCC)C(C)CC=C
InChIInChI=1S/C12H21N/c1-4-6-8-12(9-10-13)11(3)7-5-2/h5,9-11,13H,2,4,6-8H2,1,3H3/b12-9?,13-10+
InChIKeyQRNZISSVADOTEC-GBGXGKJMSA-N
XLogP3.96
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-propan-2-yloct-2-en-1-imine
CID 166687448
N-(2-methylhexa-1,5-dien-3-yl)heptan-2-amine
CID 23109102
O-butyl 2-methylpent-4-enethioate
CID 54255765
1-imino-2-methylnonan-3-one
CID 123586510
(2Z)-3-ethenyl-4-methylpenta-2,4-dien-1-imine;propane
CID 143747479
N-hexyl-4-methylhepta-1,6-dien-3-imine
CID 123453605
nonyl 2-methylpent-4-enoate
CID 91695095
4-ethylidene-3-methyloctane
CID 90798217
but-1-ene;(2S)-2-methylheptanoic acid;(2S)-2-methylpent-4-enoic acid
CID 161164628
5,6-dibutyltetradec-5-ene
CID 19866346
(Z)-5-but-3-en-2-yl-6-prop-2-enyldec-5-ene
CID 134993838
(E,8Z)-8-ethylidene-7-methyltridec-4-ene
CID 143721340

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-methylhepta-2,6-dien-1-imine?
The IUPAC name of 3-butyl-4-methylhepta-2,6-dien-1-imine (CID 123647408) is 3-butyl-4-methylhepta-2,6-dien-1-imine.
What is the SMILES notation for 3-butyl-4-methylhepta-2,6-dien-1-imine?
The canonical SMILES for 3-butyl-4-methylhepta-2,6-dien-1-imine is [H]/N=C/C=C(CCCC)C(C)CC=C.
What is the InChIKey of 3-butyl-4-methylhepta-2,6-dien-1-imine?
The InChIKey is QRNZISSVADOTEC-GBGXGKJMSA-N. The full InChI is InChI=1S/C12H21N/c1-4-6-8-12(9-10-13)11(3)7-5-2/h5,9-11,13H,2,4,6-8H2,1,3H3/b12-9?,13-10+.
What are the key properties of 3-butyl-4-methylhepta-2,6-dien-1-imine?
3-butyl-4-methylhepta-2,6-dien-1-imine has a molecular weight of 179.31 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-methylhepta-2,6-dien-1-imine is sourced from PubChem (CID 123647408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).