1-[[(2S)-butan-2-yl]-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]amino]ethenol

C15H25NO — CID 143844577

IUPAC1-[[(2S)-butan-2-yl]-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]amino]ethenol
SMILESC=C(C)/C(=C\C(C)=C/C)N(C(=C)O)[C@@H](C)CC
InChIInChI=1S/C15H25NO/c1-8-12(5)10-15(11(3)4)16(14(7)17)13(6)9-2/h8,10,13,17H,3,7,9H2,1-2,4-6H3/b12-8-,15-10+/t13-/m0/s1
InChIKeyMSOHXTKFUUHRSO-YAKWIDRYSA-N
MW235.37 g/mol
LogP4.54
Rot. Bonds6

About 1-[[(2S)-butan-2-yl]-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]amino]ethenol

1-[[(2S)-butan-2-yl]-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]amino]ethenol (PubChem CID 143844577) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 1-[[(2S)-butan-2-yl]-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]amino]ethenol.

Molecular Properties

Compound Name1-[[(2S)-butan-2-yl]-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]amino]ethenol
PubChem CID143844577
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name1-[[(2S)-butan-2-yl]-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]amino]ethenol
SMILESC=C(C)/C(=C\C(C)=C/C)N(C(=C)O)[C@@H](C)CC
InChIInChI=1S/C15H25NO/c1-8-12(5)10-15(11(3)4)16(14(7)17)13(6)9-2/h8,10,13,17H,3,7,9H2,1-2,4-6H3/b12-8-,15-10+/t13-/m0/s1
InChIKeyMSOHXTKFUUHRSO-YAKWIDRYSA-N
XLogP4.54
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[[(2S)-butan-2-yl]-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]amino]ethenol with MolForge

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Related Compounds

Diisopropylaminofulvene
CID 129814678
1,2,3,5,6-pentamethyl-2H-pyridine
CID 90941364
N-but-2-en-2-yl-N-methyl-2-methylidenehex-3-en-1-amine
CID 123609349
N,5-dimethyl-3-methylidene-N-propan-2-ylocta-1,4-dien-2-amine
CID 123869243
(3E)-N,3-dimethyl-N-propan-2-ylhepta-1,3,6-trien-2-amine
CID 129166837
(3E,4Z)-3-ethylidene-N-methyl-N-propan-2-ylhepta-1,4-dien-2-amine
CID 129166841
(3E)-N-methyl-N-propan-2-yl-3-[(Z)-prop-1-enyl]hexa-1,3-dien-2-amine
CID 129166856
(E)-N,2-dimethyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]pent-2-en-1-amine
CID 130242928
(3E,5Z)-5-methyl-N,N-dipropylhepta-1,3,5-trien-4-amine
CID 130372814
(3Z,5Z)-N-ethyl-N,3,5-trimethylhepta-1,3,5-trien-2-amine
CID 131995734
(3Z)-N-ethyl-N,3-dimethylhepta-1,3-dien-2-amine
CID 131995831
(3Z)-2-N,2-N,4-N,4-N,5-pentamethylhexa-3,5-diene-2,4-diamine
CID 132094756

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-butan-2-yl]-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]amino]ethenol?
The IUPAC name of 1-[[(2S)-butan-2-yl]-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]amino]ethenol (CID 143844577) is 1-[[(2S)-butan-2-yl]-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]amino]ethenol.
What is the SMILES notation for 1-[[(2S)-butan-2-yl]-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]amino]ethenol?
The canonical SMILES for 1-[[(2S)-butan-2-yl]-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]amino]ethenol is C=C(C)/C(=C\C(C)=C/C)N(C(=C)O)[C@@H](C)CC.
What is the InChIKey of 1-[[(2S)-butan-2-yl]-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]amino]ethenol?
The InChIKey is MSOHXTKFUUHRSO-YAKWIDRYSA-N. The full InChI is InChI=1S/C15H25NO/c1-8-12(5)10-15(11(3)4)16(14(7)17)13(6)9-2/h8,10,13,17H,3,7,9H2,1-2,4-6H3/b12-8-,15-10+/t13-/m0/s1.
What are the key properties of 1-[[(2S)-butan-2-yl]-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]amino]ethenol?
1-[[(2S)-butan-2-yl]-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]amino]ethenol has a molecular weight of 235.37 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-butan-2-yl]-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]amino]ethenol is sourced from PubChem (CID 143844577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).