4-[methyl-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol

C12H21NO — CID 145356688

IUPAC4-[methyl-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol
SMILESC=C(C)/C=C\C(=C)N(C)CCC(C)O
InChIInChI=1S/C12H21NO/c1-10(2)6-7-11(3)13(5)9-8-12(4)14/h6-7,12,14H,1,3,8-9H2,2,4-5H3/b7-6-
InChIKeyDRFARYKTXZSGKC-SREVYHEPSA-N
MW195.31 g/mol
LogP2.34
Rot. Bonds6

About 4-[methyl-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol

4-[methyl-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol (PubChem CID 145356688) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-[methyl-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol.

Molecular Properties

Compound Name4-[methyl-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol
PubChem CID145356688
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name4-[methyl-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol
SMILESC=C(C)/C=C\C(=C)N(C)CCC(C)O
InChIInChI=1S/C12H21NO/c1-10(2)6-7-11(3)13(5)9-8-12(4)14/h6-7,12,14H,1,3,8-9H2,2,4-5H3/b7-6-
InChIKeyDRFARYKTXZSGKC-SREVYHEPSA-N
XLogP2.34
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol?
The IUPAC name of 4-[methyl-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol (CID 145356688) is 4-[methyl-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol.
What is the SMILES notation for 4-[methyl-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol?
The canonical SMILES for 4-[methyl-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol is C=C(C)/C=C\C(=C)N(C)CCC(C)O.
What is the InChIKey of 4-[methyl-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol?
The InChIKey is DRFARYKTXZSGKC-SREVYHEPSA-N. The full InChI is InChI=1S/C12H21NO/c1-10(2)6-7-11(3)13(5)9-8-12(4)14/h6-7,12,14H,1,3,8-9H2,2,4-5H3/b7-6-.
What are the key properties of 4-[methyl-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol?
4-[methyl-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol has a molecular weight of 195.31 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol is sourced from PubChem (CID 145356688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).