(2E,5E)-5-bromo-N-[(2R)-butan-2-yl]-2-methyl-4-methylidene-7-methylimino-N-propylhepta-2,5-dien-1-amine

C17H29BrN2 — CID 177355299

IUPAC(2E,5E)-5-bromo-N-[(2R)-butan-2-yl]-2-methyl-4-methylidene-7-methylimino-N-propylhepta-2,5-dien-1-amine
SMILESC=C(/C=C(\C)CN(CCC)[C@H](C)CC)/C(Br)=C\C=N\C
InChIInChI=1S/C17H29BrN2/c1-7-11-20(16(5)8-2)13-14(3)12-15(4)17(18)9-10-19-6/h9-10,12,16H,4,7-8,11,13H2,1-3,5-6H3/b14-12+,17-9+,19-10+/t16-/m1/s1
InChIKeyUQVCOYKFCYJGIT-DQXOZSBGSA-N
MW341.34 g/mol
LogP4.98
Rot. Bonds9

About (2E,5E)-5-bromo-N-[(2R)-butan-2-yl]-2-methyl-4-methylidene-7-methylimino-N-propylhepta-2,5-dien-1-amine

(2E,5E)-5-bromo-N-[(2R)-butan-2-yl]-2-methyl-4-methylidene-7-methylimino-N-propylhepta-2,5-dien-1-amine (PubChem CID 177355299) has the molecular formula C17H29BrN2 and a molecular weight of 341.34 g/mol. Its IUPAC name is (2E,5E)-5-bromo-N-[(2R)-butan-2-yl]-2-methyl-4-methylidene-7-methylimino-N-propylhepta-2,5-dien-1-amine.

Molecular Properties

Compound Name(2E,5E)-5-bromo-N-[(2R)-butan-2-yl]-2-methyl-4-methylidene-7-methylimino-N-propylhepta-2,5-dien-1-amine
PubChem CID177355299
Molecular FormulaC17H29BrN2
Molecular Weight341.34 g/mol
Exact Mass340.15
IUPAC Name(2E,5E)-5-bromo-N-[(2R)-butan-2-yl]-2-methyl-4-methylidene-7-methylimino-N-propylhepta-2,5-dien-1-amine
SMILESC=C(/C=C(\C)CN(CCC)[C@H](C)CC)/C(Br)=C\C=N\C
InChIInChI=1S/C17H29BrN2/c1-7-11-20(16(5)8-2)13-14(3)12-15(4)17(18)9-10-19-6/h9-10,12,16H,4,7-8,11,13H2,1-3,5-6H3/b14-12+,17-9+,19-10+/t16-/m1/s1
InChIKeyUQVCOYKFCYJGIT-DQXOZSBGSA-N
XLogP4.98
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-5-bromo-N-[(2R)-butan-2-yl]-2-methyl-4-methylidene-7-methylimino-N-propylhepta-2,5-dien-1-amine?
The IUPAC name of (2E,5E)-5-bromo-N-[(2R)-butan-2-yl]-2-methyl-4-methylidene-7-methylimino-N-propylhepta-2,5-dien-1-amine (CID 177355299) is (2E,5E)-5-bromo-N-[(2R)-butan-2-yl]-2-methyl-4-methylidene-7-methylimino-N-propylhepta-2,5-dien-1-amine.
What is the SMILES notation for (2E,5E)-5-bromo-N-[(2R)-butan-2-yl]-2-methyl-4-methylidene-7-methylimino-N-propylhepta-2,5-dien-1-amine?
The canonical SMILES for (2E,5E)-5-bromo-N-[(2R)-butan-2-yl]-2-methyl-4-methylidene-7-methylimino-N-propylhepta-2,5-dien-1-amine is C=C(/C=C(\C)CN(CCC)[C@H](C)CC)/C(Br)=C\C=N\C.
What is the InChIKey of (2E,5E)-5-bromo-N-[(2R)-butan-2-yl]-2-methyl-4-methylidene-7-methylimino-N-propylhepta-2,5-dien-1-amine?
The InChIKey is UQVCOYKFCYJGIT-DQXOZSBGSA-N. The full InChI is InChI=1S/C17H29BrN2/c1-7-11-20(16(5)8-2)13-14(3)12-15(4)17(18)9-10-19-6/h9-10,12,16H,4,7-8,11,13H2,1-3,5-6H3/b14-12+,17-9+,19-10+/t16-/m1/s1.
What are the key properties of (2E,5E)-5-bromo-N-[(2R)-butan-2-yl]-2-methyl-4-methylidene-7-methylimino-N-propylhepta-2,5-dien-1-amine?
(2E,5E)-5-bromo-N-[(2R)-butan-2-yl]-2-methyl-4-methylidene-7-methylimino-N-propylhepta-2,5-dien-1-amine has a molecular weight of 341.34 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-5-bromo-N-[(2R)-butan-2-yl]-2-methyl-4-methylidene-7-methylimino-N-propylhepta-2,5-dien-1-amine is sourced from PubChem (CID 177355299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).