(3E)-5-tert-butyl-2-methylhepta-1,3,5-trien-3-amine

C12H21N — CID 143941928

IUPAC(3E)-5-tert-butyl-2-methylhepta-1,3,5-trien-3-amine
SMILESC=C(C)/C(N)=C\C(=CC)C(C)(C)C
InChIInChI=1S/C12H21N/c1-7-10(12(4,5)6)8-11(13)9(2)3/h7-8H,2,13H2,1,3-6H3/b10-7?,11-8+
InChIKeyXIHREXGUGCORBV-WEUQBPLZSA-N
MW179.31 g/mol
LogP3.40
Rot. Bonds2

About (3E)-5-tert-butyl-2-methylhepta-1,3,5-trien-3-amine

(3E)-5-tert-butyl-2-methylhepta-1,3,5-trien-3-amine (PubChem CID 143941928) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (3E)-5-tert-butyl-2-methylhepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E)-5-tert-butyl-2-methylhepta-1,3,5-trien-3-amine
PubChem CID143941928
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(3E)-5-tert-butyl-2-methylhepta-1,3,5-trien-3-amine
SMILESC=C(C)/C(N)=C\C(=CC)C(C)(C)C
InChIInChI=1S/C12H21N/c1-7-10(12(4,5)6)8-11(13)9(2)3/h7-8H,2,13H2,1,3-6H3/b10-7?,11-8+
InChIKeyXIHREXGUGCORBV-WEUQBPLZSA-N
XLogP3.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-amine
CID 142809579
3,3-dimethylbut-1-en-2-amine
CID 15393104
(2E,4Z)-3-tert-butyl-5-methylhepta-2,4-diene
CID 177352522
(E)-5,5-dimethyl-4-methylidenehex-2-en-2-amine
CID 142985174
(2Z,4Z,6E)-6-tert-butylocta-2,4,6-trien-2-amine
CID 126590897
(3E)-2,6-dimethylhepta-1,3,5-trien-3-amine
CID 137466995
prop-1-en-2-amine;yttrium
CID 158882655
bis(2,3-dimethylbut-3-en-2-amine);dihydrochloride
CID 174877306
(3E)-2-methylhexa-1,3-dien-3-amine
CID 130242711
(2E,4E)-5,6,6-trimethylhepta-2,4-dien-3-amine
CID 134214023
(3E)-2-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-ol
CID 143740716
3-[1-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]cyclopentyl]-2-methylidenebut-3-en-1-imine
CID 167041049

Frequently Asked Questions

What is the IUPAC name of (3E)-5-tert-butyl-2-methylhepta-1,3,5-trien-3-amine?
The IUPAC name of (3E)-5-tert-butyl-2-methylhepta-1,3,5-trien-3-amine (CID 143941928) is (3E)-5-tert-butyl-2-methylhepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3E)-5-tert-butyl-2-methylhepta-1,3,5-trien-3-amine?
The canonical SMILES for (3E)-5-tert-butyl-2-methylhepta-1,3,5-trien-3-amine is C=C(C)/C(N)=C\C(=CC)C(C)(C)C.
What is the InChIKey of (3E)-5-tert-butyl-2-methylhepta-1,3,5-trien-3-amine?
The InChIKey is XIHREXGUGCORBV-WEUQBPLZSA-N. The full InChI is InChI=1S/C12H21N/c1-7-10(12(4,5)6)8-11(13)9(2)3/h7-8H,2,13H2,1,3-6H3/b10-7?,11-8+.
What are the key properties of (3E)-5-tert-butyl-2-methylhepta-1,3,5-trien-3-amine?
(3E)-5-tert-butyl-2-methylhepta-1,3,5-trien-3-amine has a molecular weight of 179.31 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-tert-butyl-2-methylhepta-1,3,5-trien-3-amine is sourced from PubChem (CID 143941928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).